GENERAL INFO

Title: 000121598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92396
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: -461.872049699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0505 2.2843 -0.7368 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1146 -64.3413 -59.7965 0.8304 2.8183 -0.7902

JOB |

Energies

Energy Value Units
SCF Done: -461.872063272 Eh
Zero-point correction 0.183613 Eh
Thermal correction to Energy 0.194086 Eh
Thermal correction to Enthalpy 0.195030 Eh
Thermal correction to Gibbs Free Energy 0.146688 Eh
Sum of electronic and zero-point Energies -461.688451 Eh
Sum of electronic and thermal Energies -461.677977 Eh
Sum of electronic and thermal Enthalpies -461.677033 Eh
Sum of electronic and thermal Free Energies -461.725375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1316 -1.9729 1.2373 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7522 -64.7644 -60.0512 -0.8336 -2.7416 0.4800

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