GENERAL INFO

Title: 000092189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60178
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: -460.620419128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 -0.9823 0.6131 1.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9541 -55.7765 -56.7647 -1.8247 3.6511 -3.1202

JOB |

Energies

Energy Value Units
SCF Done: -460.620407942 Eh
Zero-point correction 0.159992 Eh
Thermal correction to Energy 0.170123 Eh
Thermal correction to Enthalpy 0.171068 Eh
Thermal correction to Gibbs Free Energy 0.124037 Eh
Sum of electronic and zero-point Energies -460.460416 Eh
Sum of electronic and thermal Energies -460.450285 Eh
Sum of electronic and thermal Enthalpies -460.449340 Eh
Sum of electronic and thermal Free Energies -460.496371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 1.1898 -0.1546 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3024 -54.0048 -59.0471 3.1758 -2.5368 -1.4665

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