GENERAL INFO

Title: 000272480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.136195892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 0.6193 -1.1512 1.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4564 -72.7931 -79.3654 -0.5828 -2.0296 3.1064

JOB |

Energies

Energy Value Units
SCF Done: -540.136207728 Eh
Zero-point correction 0.225311 Eh
Thermal correction to Energy 0.237420 Eh
Thermal correction to Enthalpy 0.238365 Eh
Thermal correction to Gibbs Free Energy 0.186805 Eh
Sum of electronic and zero-point Energies -539.910897 Eh
Sum of electronic and thermal Energies -539.898787 Eh
Sum of electronic and thermal Enthalpies -539.897843 Eh
Sum of electronic and thermal Free Energies -539.949403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 -0.3349 1.3172 1.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2609 -72.6748 -79.3815 1.4193 -0.4803 2.7666

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