GENERAL INFO

Title: 000020350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.903398327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2167 1.6563 0.6224 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0218 -63.7126 -56.9070 2.6411 -0.0546 -3.7761

JOB |

Energies

Energy Value Units
SCF Done: -461.903370615 Eh
Zero-point correction 0.184551 Eh
Thermal correction to Energy 0.194538 Eh
Thermal correction to Enthalpy 0.195483 Eh
Thermal correction to Gibbs Free Energy 0.148641 Eh
Sum of electronic and zero-point Energies -461.718820 Eh
Sum of electronic and thermal Energies -461.708832 Eh
Sum of electronic and thermal Enthalpies -461.707888 Eh
Sum of electronic and thermal Free Energies -461.754730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 -1.4087 1.0515 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2499 -60.9730 -59.4055 2.7892 -0.9004 4.9151

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