GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496234
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: -535.323492345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -1.7260 1.2019 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215

JOB |

Energies

Energy Value Units
SCF Done: -535.323492345 Eh
Zero-point correction 0.176811 Eh
Thermal correction to Energy 0.193373 Eh
Thermal correction to Enthalpy 0.194317 Eh
Thermal correction to Gibbs Free Energy 0.134821 Eh
Sum of electronic and zero-point Energies -535.146681 Eh
Sum of electronic and thermal Energies -535.130119 Eh
Sum of electronic and thermal Enthalpies -535.129175 Eh
Sum of electronic and thermal Free Energies -535.188671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -1.7260 1.2019 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215

JOB |

Energies

Energy Value Units
SCF Done: -535.323492345 Eh

Energy Value Units
HF -535.3234923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -1.7260 1.2019 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215

JOB |

Energies

Energy Value Units
SCF Done: -535.323492345 Eh

Energy Value Units
HF -535.3234923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -1.7260 1.2019 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8697 -40.9475 -46.0110 -11.6199 2.4372 -6.4215

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345333435 Eh

Energy Value Units
HF -535.3453334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4235 -1.6440 1.1072 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3999 -40.6345 -45.6175 -10.8531 2.3261 -6.1529

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