GENERAL INFO

Title: 000140198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.705886814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 0.8706 -0.6757 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7367 -55.0801 -55.2733 3.4843 -2.7172 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -386.705850999 Eh
Zero-point correction 0.181866 Eh
Thermal correction to Energy 0.189894 Eh
Thermal correction to Enthalpy 0.190838 Eh
Thermal correction to Gibbs Free Energy 0.149505 Eh
Sum of electronic and zero-point Energies -386.523985 Eh
Sum of electronic and thermal Energies -386.515957 Eh
Sum of electronic and thermal Enthalpies -386.515013 Eh
Sum of electronic and thermal Free Energies -386.556346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 0.8730 -0.6462 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3902 -55.1901 -55.6035 3.3788 -2.3803 -0.7984

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