GENERAL INFO

Title: 000239587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.732195713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 2.7697 -1.6110 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7925 -57.0557 -54.0663 -4.9604 2.8231 3.5840

JOB |

Energies

Energy Value Units
SCF Done: -386.732206171 Eh
Zero-point correction 0.179662 Eh
Thermal correction to Energy 0.188739 Eh
Thermal correction to Enthalpy 0.189683 Eh
Thermal correction to Gibbs Free Energy 0.145411 Eh
Sum of electronic and zero-point Energies -386.552544 Eh
Sum of electronic and thermal Energies -386.543467 Eh
Sum of electronic and thermal Enthalpies -386.542523 Eh
Sum of electronic and thermal Free Energies -386.586795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1638 2.5592 1.9221 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1174 -55.7815 -55.0385 4.5029 3.3076 -3.7456

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