GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496252
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: -535.322290537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.6386 0.2476 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094

JOB |

Energies

Energy Value Units
SCF Done: -535.322290537 Eh
Zero-point correction 0.176164 Eh
Thermal correction to Energy 0.193124 Eh
Thermal correction to Enthalpy 0.194068 Eh
Thermal correction to Gibbs Free Energy 0.132592 Eh
Sum of electronic and zero-point Energies -535.146127 Eh
Sum of electronic and thermal Energies -535.129167 Eh
Sum of electronic and thermal Enthalpies -535.128223 Eh
Sum of electronic and thermal Free Energies -535.189698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.6386 0.2476 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1056 -33.6927 -53.8975 -2.7611 -2.1049 -1.5094

JOB |

Energies

Energy Value Units
SCF Done: -535.322290537 Eh

Energy Value Units
HF -535.3222905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.6386 0.2476 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094

JOB |

Energies

Energy Value Units
SCF Done: -535.322290537 Eh

Energy Value Units
HF -535.3222905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.6386 0.2476 1.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344280964 Eh

Energy Value Units
HF -535.344281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7553 0.5842 0.2065 0.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6659 -33.8002 -53.0798 -2.4783 -1.9293 -1.3492

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