GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497262
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.292837254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 1.3750 0.7135 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782

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Energies

Energy Value Units
SCF Done: -688.292837254 Eh
Zero-point correction 0.229490 Eh
Thermal correction to Energy 0.250035 Eh
Thermal correction to Enthalpy 0.250979 Eh
Thermal correction to Gibbs Free Energy 0.182777 Eh
Sum of electronic and zero-point Energies -688.063347 Eh
Sum of electronic and thermal Energies -688.042802 Eh
Sum of electronic and thermal Enthalpies -688.041858 Eh
Sum of electronic and thermal Free Energies -688.110060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 1.3750 0.7135 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782

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Energies

Energy Value Units
SCF Done: -688.292837254 Eh

Energy Value Units
HF -688.2928373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 1.3750 0.7135 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782

JOB |

Energies

Energy Value Units
SCF Done: -688.292837254 Eh

Energy Value Units
HF -688.2928373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 1.3750 0.7135 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -688.319550803 Eh

Energy Value Units
HF -688.3195508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 1.3021 0.6587 1.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2355 -58.4431 -55.4309 0.8190 4.0001 -0.4640

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