GENERAL INFO

Title: 000226502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143951
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: -461.880782923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 -2.4202 -0.5446 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0257 -69.5189 -61.2124 -2.1324 2.7068 -3.7207

JOB |

Energies

Energy Value Units
SCF Done: -461.880768326 Eh
Zero-point correction 0.185545 Eh
Thermal correction to Energy 0.195279 Eh
Thermal correction to Enthalpy 0.196223 Eh
Thermal correction to Gibbs Free Energy 0.150673 Eh
Sum of electronic and zero-point Energies -461.695223 Eh
Sum of electronic and thermal Energies -461.685489 Eh
Sum of electronic and thermal Enthalpies -461.684545 Eh
Sum of electronic and thermal Free Energies -461.730095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8632 -2.4503 0.0235 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0527 -70.9141 -59.9477 0.5146 3.3467 1.3926

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