GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496248
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: -535.322291071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 0.6361 0.2481 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1251 -33.7170 -53.8721 -2.7390 -2.1305 -1.4636

JOB |

Energies

Energy Value Units
SCF Done: -535.322291071 Eh
Zero-point correction 0.176160 Eh
Thermal correction to Energy 0.193122 Eh
Thermal correction to Enthalpy 0.194066 Eh
Thermal correction to Gibbs Free Energy 0.132589 Eh
Sum of electronic and zero-point Energies -535.146131 Eh
Sum of electronic and thermal Energies -535.129169 Eh
Sum of electronic and thermal Enthalpies -535.128225 Eh
Sum of electronic and thermal Free Energies -535.189702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 0.6361 0.2481 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1252 -33.7170 -53.8721 -2.7390 -2.1305 -1.4636

JOB |

Energies

Energy Value Units
SCF Done: -535.322291071 Eh

Energy Value Units
HF -535.3222911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 0.6361 0.2481 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1252 -33.7170 -53.8722 -2.7390 -2.1305 -1.4636

JOB |

Energies

Energy Value Units
SCF Done: -535.322291071 Eh

Energy Value Units
HF -535.3222911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 0.6361 0.2481 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1252 -33.7170 -53.8722 -2.7390 -2.1305 -1.4636

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344279464 Eh

Energy Value Units
HF -535.3442795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 0.5819 0.2067 0.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6846 -33.8244 -53.0542 -2.4584 -1.9527 -1.3059

Report data Creative Commons License
This HTML file Creative Commons License