GENERAL INFO

Title: 000230958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140464
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: -616.503733530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 0.5347 2.2338 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1804 -82.9547 -85.6038 -0.1799 -2.6822 -0.3216

JOB |

Energies

Energy Value Units
SCF Done: -616.503763998 Eh
Zero-point correction 0.251009 Eh
Thermal correction to Energy 0.264261 Eh
Thermal correction to Enthalpy 0.265205 Eh
Thermal correction to Gibbs Free Energy 0.210186 Eh
Sum of electronic and zero-point Energies -616.252755 Eh
Sum of electronic and thermal Energies -616.239503 Eh
Sum of electronic and thermal Enthalpies -616.238559 Eh
Sum of electronic and thermal Free Energies -616.293578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 0.1995 2.2857 2.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2807 -82.8970 -85.2090 -0.6110 -2.4712 0.2238

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