GENERAL INFO

Title: 000228646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.531716816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -1.4781 1.3636 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5458 -84.9960 -86.0015 -0.9437 0.4390 -0.7354

JOB |

Energies

Energy Value Units
SCF Done: -616.531725816 Eh
Zero-point correction 0.251097 Eh
Thermal correction to Energy 0.265727 Eh
Thermal correction to Enthalpy 0.266671 Eh
Thermal correction to Gibbs Free Energy 0.207843 Eh
Sum of electronic and zero-point Energies -616.280629 Eh
Sum of electronic and thermal Energies -616.265999 Eh
Sum of electronic and thermal Enthalpies -616.265054 Eh
Sum of electronic and thermal Free Energies -616.323883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.5268 -1.3090 2.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5337 -85.0444 -86.1109 0.5437 -0.1296 -0.6224

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