GENERAL INFO

Title: 000138920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71687
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: -461.861925211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1584 -0.7667 0.2871 1.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4904 -56.5730 -64.9570 -1.4591 3.1082 1.6860

JOB |

Energies

Energy Value Units
SCF Done: -461.861905209 Eh
Zero-point correction 0.185665 Eh
Thermal correction to Energy 0.194674 Eh
Thermal correction to Enthalpy 0.195618 Eh
Thermal correction to Gibbs Free Energy 0.151472 Eh
Sum of electronic and zero-point Energies -461.676241 Eh
Sum of electronic and thermal Energies -461.667231 Eh
Sum of electronic and thermal Enthalpies -461.666287 Eh
Sum of electronic and thermal Free Energies -461.710433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 -0.7734 -0.2515 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5488 -56.6862 -64.8821 1.5129 2.9280 -1.9884

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