GENERAL INFO

Title: 000013400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10056
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: -461.899158337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2071 0.9467 2.8786 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4835 -66.8086 -59.1693 2.6771 -5.3850 2.1401

JOB |

Energies

Energy Value Units
SCF Done: -461.899135006 Eh
Zero-point correction 0.183883 Eh
Thermal correction to Energy 0.194075 Eh
Thermal correction to Enthalpy 0.195019 Eh
Thermal correction to Gibbs Free Energy 0.147900 Eh
Sum of electronic and zero-point Energies -461.715252 Eh
Sum of electronic and thermal Energies -461.705060 Eh
Sum of electronic and thermal Enthalpies -461.704116 Eh
Sum of electronic and thermal Free Energies -461.751235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 -0.0345 3.1544 4.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9596 -67.2814 -59.8748 3.7804 4.6191 0.9111

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