GENERAL INFO

Title: 000221655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132677
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: -616.508511847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4527 -0.0821 1.7089 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0788 -82.5114 -83.9283 -0.1681 1.4475 -0.2151

JOB |

Energies

Energy Value Units
SCF Done: -616.508517881 Eh
Zero-point correction 0.251084 Eh
Thermal correction to Energy 0.264845 Eh
Thermal correction to Enthalpy 0.265789 Eh
Thermal correction to Gibbs Free Energy 0.210592 Eh
Sum of electronic and zero-point Energies -616.257434 Eh
Sum of electronic and thermal Energies -616.243673 Eh
Sum of electronic and thermal Enthalpies -616.242729 Eh
Sum of electronic and thermal Free Energies -616.297926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3543 0.9767 -1.4328 1.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4598 -82.4781 -83.5730 1.1697 -1.0057 0.3332

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