GENERAL INFO

Title: 000141470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.534068561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 2.3865 0.4734 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0915 -86.8182 -86.1475 -0.5961 -0.8697 0.6564

JOB |

Energies

Energy Value Units
SCF Done: -616.534066900 Eh
Zero-point correction 0.250122 Eh
Thermal correction to Energy 0.265229 Eh
Thermal correction to Enthalpy 0.266173 Eh
Thermal correction to Gibbs Free Energy 0.205221 Eh
Sum of electronic and zero-point Energies -616.283945 Eh
Sum of electronic and thermal Energies -616.268838 Eh
Sum of electronic and thermal Enthalpies -616.267894 Eh
Sum of electronic and thermal Free Energies -616.328846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -2.3904 -0.4273 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8762 -87.0078 -86.1598 0.4100 0.8254 0.6797

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