GENERAL INFO

Title: 000244175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149447
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: -540.077922565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 1.2086 -0.0061 1.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6433 -73.6348 -72.6076 0.0193 -0.6568 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -540.077907619 Eh
Zero-point correction 0.222092 Eh
Thermal correction to Energy 0.234553 Eh
Thermal correction to Enthalpy 0.235497 Eh
Thermal correction to Gibbs Free Energy 0.181016 Eh
Sum of electronic and zero-point Energies -539.855815 Eh
Sum of electronic and thermal Energies -539.843355 Eh
Sum of electronic and thermal Enthalpies -539.842411 Eh
Sum of electronic and thermal Free Energies -539.896892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 1.2084 0.0014 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6088 -73.6971 -72.6423 -0.0229 -0.7550 0.0213

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