GENERAL INFO

Title: 000020155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -422.326989001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2908 0.8767 0.4585 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3666 -58.8444 -51.7217 4.0568 -2.8918 2.5392

JOB |

Energies

Energy Value Units
SCF Done: -422.326971481 Eh
Zero-point correction 0.138368 Eh
Thermal correction to Energy 0.147706 Eh
Thermal correction to Enthalpy 0.148650 Eh
Thermal correction to Gibbs Free Energy 0.103109 Eh
Sum of electronic and zero-point Energies -422.188603 Eh
Sum of electronic and thermal Energies -422.179265 Eh
Sum of electronic and thermal Enthalpies -422.178321 Eh
Sum of electronic and thermal Free Energies -422.223862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3448 -0.5491 -0.6533 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7470 -51.2272 -58.8721 -2.3083 4.4126 1.2142

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