GENERAL INFO

Title: 000250096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157900
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: -615.311469424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 -1.3426 1.0050 1.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2867 -83.6896 -78.6008 1.4226 0.5916 2.7593

JOB |

Energies

Energy Value Units
SCF Done: -615.311483920 Eh
Zero-point correction 0.227936 Eh
Thermal correction to Energy 0.242113 Eh
Thermal correction to Enthalpy 0.243057 Eh
Thermal correction to Gibbs Free Energy 0.185125 Eh
Sum of electronic and zero-point Energies -615.083548 Eh
Sum of electronic and thermal Energies -615.069371 Eh
Sum of electronic and thermal Enthalpies -615.068427 Eh
Sum of electronic and thermal Free Energies -615.126359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 1.0770 -1.2613 1.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3596 -78.8596 -83.5632 -0.9885 -0.8125 3.1235

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