GENERAL INFO

Title: 000160897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2
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: -459.490289599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2522 0.8528 2.1136 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5792 -48.1479 -63.5780 -2.6432 10.0410 -4.3880

JOB |

Energies

Energy Value Units
SCF Done: -459.490307210 Eh
Zero-point correction 0.138072 Eh
Thermal correction to Energy 0.147291 Eh
Thermal correction to Enthalpy 0.148235 Eh
Thermal correction to Gibbs Free Energy 0.103114 Eh
Sum of electronic and zero-point Energies -459.352235 Eh
Sum of electronic and thermal Energies -459.343016 Eh
Sum of electronic and thermal Enthalpies -459.342072 Eh
Sum of electronic and thermal Free Energies -459.387193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1370 0.6717 -2.2403 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5961 -46.6639 -64.9912 3.4135 8.9489 3.0355

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