GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496242
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: -535.323085227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -2.1572 2.2741 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199

JOB |

Energies

Energy Value Units
SCF Done: -535.323085227 Eh
Zero-point correction 0.176598 Eh
Thermal correction to Energy 0.193267 Eh
Thermal correction to Enthalpy 0.194211 Eh
Thermal correction to Gibbs Free Energy 0.134405 Eh
Sum of electronic and zero-point Energies -535.146487 Eh
Sum of electronic and thermal Energies -535.129818 Eh
Sum of electronic and thermal Enthalpies -535.128874 Eh
Sum of electronic and thermal Free Energies -535.188680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -2.1572 2.2741 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199

JOB |

Energies

Energy Value Units
SCF Done: -535.323085227 Eh

Energy Value Units
HF -535.3230852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -2.1572 2.2741 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199

JOB |

Energies

Energy Value Units
SCF Done: -535.323085227 Eh

Energy Value Units
HF -535.3230852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 -2.1572 2.2741 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0414 -57.0567 -39.9651 1.9165 -0.6638 5.1199

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344926939 Eh

Energy Value Units
HF -535.3449269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2727 -2.0227 2.1091 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4105 -56.0580 -39.6966 1.7266 -0.6933 4.9016

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