GENERAL INFO

Title: 000081437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.676420222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -0.8115 0.1702 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2597 -57.0792 -62.4054 9.2184 -3.0336 -1.9460

JOB |

Energies

Energy Value Units
SCF Done: -460.676409642 Eh
Zero-point correction 0.161249 Eh
Thermal correction to Energy 0.171240 Eh
Thermal correction to Enthalpy 0.172184 Eh
Thermal correction to Gibbs Free Energy 0.125168 Eh
Sum of electronic and zero-point Energies -460.515161 Eh
Sum of electronic and thermal Energies -460.505170 Eh
Sum of electronic and thermal Enthalpies -460.504226 Eh
Sum of electronic and thermal Free Energies -460.551242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 -0.8061 0.0443 0.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2692 -55.3782 -63.0321 -10.4495 0.1205 -0.0112

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