GENERAL INFO

Title: 000136941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.162010339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8189 -1.7543 0.9894 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3257 -70.8858 -81.0438 2.7455 -0.8115 4.6830

JOB |

Energies

Energy Value Units
SCF Done: -540.162015037 Eh
Zero-point correction 0.227211 Eh
Thermal correction to Energy 0.238399 Eh
Thermal correction to Enthalpy 0.239343 Eh
Thermal correction to Gibbs Free Energy 0.190294 Eh
Sum of electronic and zero-point Energies -539.934804 Eh
Sum of electronic and thermal Energies -539.923616 Eh
Sum of electronic and thermal Enthalpies -539.922672 Eh
Sum of electronic and thermal Free Energies -539.971721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7859 -1.7736 -0.9816 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4703 -71.0322 -80.9004 -2.7388 -0.9566 -4.7447

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