GENERAL INFO

Title: /solvent H2O_n=4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198110
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H8O4
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -305.636630694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0010 0.0016 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6972 -21.5195 -27.0393 0.1741 1.1081 10.4008

JOB |

Energies

Energy Value Units
SCF Done: -305.636630694 Eh
Zero-point correction 0.099648 Eh
Thermal correction to Energy 0.109575 Eh
Thermal correction to Enthalpy 0.110519 Eh
Thermal correction to Gibbs Free Energy 0.065541 Eh
Sum of electronic and zero-point Energies -305.536983 Eh
Sum of electronic and thermal Energies -305.527056 Eh
Sum of electronic and thermal Enthalpies -305.526112 Eh
Sum of electronic and thermal Free Energies -305.571090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0010 0.0016 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6972 -21.5195 -27.0393 0.1741 1.1081 10.4008

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