GENERAL INFO

Title: 000219389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128921
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: -461.909259255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 1.0744 0.0539 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2538 -61.3164 -60.2374 7.2549 0.5435 -0.3510

JOB |

Energies

Energy Value Units
SCF Done: -461.909225412 Eh
Zero-point correction 0.184571 Eh
Thermal correction to Energy 0.194525 Eh
Thermal correction to Enthalpy 0.195469 Eh
Thermal correction to Gibbs Free Energy 0.149346 Eh
Sum of electronic and zero-point Energies -461.724654 Eh
Sum of electronic and thermal Energies -461.714701 Eh
Sum of electronic and thermal Enthalpies -461.713757 Eh
Sum of electronic and thermal Free Energies -461.759879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1472 -1.1174 -0.0972 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1808 -61.7292 -60.1934 7.3524 0.2131 0.0360

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