GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496308
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.322290872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 0.6322 0.2465 1.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718

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Energies

Energy Value Units
SCF Done: -535.322290872 Eh
Zero-point correction 0.176161 Eh
Thermal correction to Energy 0.193120 Eh
Thermal correction to Enthalpy 0.194064 Eh
Thermal correction to Gibbs Free Energy 0.132595 Eh
Sum of electronic and zero-point Energies -535.146130 Eh
Sum of electronic and thermal Energies -535.129171 Eh
Sum of electronic and thermal Enthalpies -535.128227 Eh
Sum of electronic and thermal Free Energies -535.189696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 0.6322 0.2465 1.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1421 -33.7058 -53.8606 2.7646 2.1375 -1.4718

JOB |

Energies

Energy Value Units
SCF Done: -535.322290872 Eh

Energy Value Units
HF -535.3222909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 0.6322 0.2465 1.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718

JOB |

Energies

Energy Value Units
SCF Done: -535.322290872 Eh

Energy Value Units
HF -535.3222909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 0.6322 0.2465 1.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1421 -33.7058 -53.8606 2.7646 2.1374 -1.4718

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344273325 Eh

Energy Value Units
HF -535.3442733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7535 0.5787 0.2052 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7002 -33.8135 -53.0444 2.4828 1.9592 -1.3132

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