GENERAL INFO

Title: 000141095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -114.354454451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5923 0.0002 0.0000 2.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8836 -11.6898 -11.4206 0.0006 0.0002 -0.0782

JOB |

Energies

Energy Value Units
SCF Done: -114.354454256 Eh
Zero-point correction 0.025833 Eh
Thermal correction to Energy 0.028709 Eh
Thermal correction to Enthalpy 0.029654 Eh
Thermal correction to Gibbs Free Energy 0.004101 Eh
Sum of electronic and zero-point Energies -114.328621 Eh
Sum of electronic and thermal Energies -114.325745 Eh
Sum of electronic and thermal Enthalpies -114.324801 Eh
Sum of electronic and thermal Free Energies -114.350353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5923 0.0000 0.0005 2.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2232 -11.3995 -11.7109 0.0000 -0.0008 0.0000

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