GENERAL INFO

Title: 000229993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.865021083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 1.3427 1.0094 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7927 -61.9291 -60.8615 3.6293 0.4507 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -461.865068848 Eh
Zero-point correction 0.180650 Eh
Thermal correction to Energy 0.192338 Eh
Thermal correction to Enthalpy 0.193282 Eh
Thermal correction to Gibbs Free Energy 0.142166 Eh
Sum of electronic and zero-point Energies -461.684419 Eh
Sum of electronic and thermal Energies -461.672731 Eh
Sum of electronic and thermal Enthalpies -461.671787 Eh
Sum of electronic and thermal Free Energies -461.722903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 1.5968 0.5494 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1361 -64.6419 -59.0730 -1.8808 -2.0563 -2.2647

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