GENERAL INFO

Title: 000281858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191641
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: -461.896380341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 -5.1110 -1.3614 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8190 -71.5339 -59.6420 -1.3752 -0.1687 -3.2063

JOB |

Energies

Energy Value Units
SCF Done: -461.896387283 Eh
Zero-point correction 0.181718 Eh
Thermal correction to Energy 0.192552 Eh
Thermal correction to Enthalpy 0.193496 Eh
Thermal correction to Gibbs Free Energy 0.145673 Eh
Sum of electronic and zero-point Energies -461.714670 Eh
Sum of electronic and thermal Energies -461.703835 Eh
Sum of electronic and thermal Enthalpies -461.702891 Eh
Sum of electronic and thermal Free Energies -461.750714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8969 -5.1474 1.2105 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7829 -72.2763 -59.3998 1.3338 -0.1593 2.7729

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