GENERAL INFO

Title: 000232536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139060
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: -616.541862679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6984 -0.0125 1.1869 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4317 -77.7061 -90.5580 -0.1298 5.3003 0.2087

JOB |

Energies

Energy Value Units
SCF Done: -616.541862412 Eh
Zero-point correction 0.249546 Eh
Thermal correction to Energy 0.264039 Eh
Thermal correction to Enthalpy 0.264983 Eh
Thermal correction to Gibbs Free Energy 0.206392 Eh
Sum of electronic and zero-point Energies -616.292316 Eh
Sum of electronic and thermal Energies -616.277824 Eh
Sum of electronic and thermal Enthalpies -616.276879 Eh
Sum of electronic and thermal Free Energies -616.335470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 -0.0044 1.1869 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3186 -77.7024 -90.6088 -0.0655 -5.2200 -0.0347

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