GENERAL INFO

Title: 000146536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94364
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: -461.879764146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8095 -1.1875 -4.4940 5.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8616 -57.6021 -64.9748 -8.1192 2.7152 0.4446

JOB |

Energies

Energy Value Units
SCF Done: -461.879786409 Eh
Zero-point correction 0.179066 Eh
Thermal correction to Energy 0.191486 Eh
Thermal correction to Enthalpy 0.192431 Eh
Thermal correction to Gibbs Free Energy 0.139094 Eh
Sum of electronic and zero-point Energies -461.700721 Eh
Sum of electronic and thermal Energies -461.688300 Eh
Sum of electronic and thermal Enthalpies -461.687356 Eh
Sum of electronic and thermal Free Energies -461.740693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9416 -3.4059 -3.0403 5.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5275 -58.8678 -64.0023 -5.7085 6.2653 -1.5799

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