GENERAL INFO

Title: 000138064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.292425520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2397 1.4430 0.0657 2.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1012 -74.5298 -80.2419 -7.0965 1.3267 -0.5348

JOB |

Energies

Energy Value Units
SCF Done: -577.292436059 Eh
Zero-point correction 0.223059 Eh
Thermal correction to Energy 0.236559 Eh
Thermal correction to Enthalpy 0.237503 Eh
Thermal correction to Gibbs Free Energy 0.181186 Eh
Sum of electronic and zero-point Energies -577.069377 Eh
Sum of electronic and thermal Energies -577.055877 Eh
Sum of electronic and thermal Enthalpies -577.054933 Eh
Sum of electronic and thermal Free Energies -577.111250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1887 1.5179 -0.0878 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8055 -75.0573 -80.2086 7.0835 1.5018 0.5051

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