GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495406
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
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: -382.366846110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.1230 0.9476 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262

JOB |

Energies

Energy Value Units
SCF Done: -382.366846110 Eh
Zero-point correction 0.123795 Eh
Thermal correction to Energy 0.136330 Eh
Thermal correction to Enthalpy 0.137274 Eh
Thermal correction to Gibbs Free Energy 0.085354 Eh
Sum of electronic and zero-point Energies -382.243051 Eh
Sum of electronic and thermal Energies -382.230516 Eh
Sum of electronic and thermal Enthalpies -382.229572 Eh
Sum of electronic and thermal Free Energies -382.281492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.1230 0.9476 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262

JOB |

Energies

Energy Value Units
SCF Done: -382.366846110 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.1230 0.9476 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262

JOB |

Energies

Energy Value Units
SCF Done: -382.366846110 Eh

Energy Value Units
HF -382.3668461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.1230 0.9476 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6597 -29.6944 -30.0273 0.7090 -4.7636 -0.2262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564300 Eh

Energy Value Units
HF -382.3825643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -0.1066 0.8691 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4193 -29.4582 -29.9311 0.6614 -4.4808 -0.2231

Report data Creative Commons License
This HTML file Creative Commons License