GENERAL INFO

Title: 000231978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.345123372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 -0.6901 0.3869 0.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9289 -83.8187 -81.8826 3.4245 -0.6101 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -615.345099382 Eh
Zero-point correction 0.232099 Eh
Thermal correction to Energy 0.244457 Eh
Thermal correction to Enthalpy 0.245401 Eh
Thermal correction to Gibbs Free Energy 0.192574 Eh
Sum of electronic and zero-point Energies -615.113000 Eh
Sum of electronic and thermal Energies -615.100642 Eh
Sum of electronic and thermal Enthalpies -615.099698 Eh
Sum of electronic and thermal Free Energies -615.152526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 0.7227 0.3820 0.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4494 -84.1771 -81.8120 2.5442 0.1832 -3.5755

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