GENERAL INFO

Title: 000276367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177619
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: -616.492657018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -0.3832 -2.9901 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1101 -94.2664 -82.4502 17.0783 -1.4273 0.5522

JOB |

Energies

Energy Value Units
SCF Done: -616.492783691 Eh
Zero-point correction 0.254639 Eh
Thermal correction to Energy 0.266821 Eh
Thermal correction to Enthalpy 0.267766 Eh
Thermal correction to Gibbs Free Energy 0.215846 Eh
Sum of electronic and zero-point Energies -616.238145 Eh
Sum of electronic and thermal Energies -616.225962 Eh
Sum of electronic and thermal Enthalpies -616.225018 Eh
Sum of electronic and thermal Free Energies -616.276938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -0.3761 2.9922 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4336 -96.9695 -82.3537 -16.1188 -1.3525 -0.4519

Report data Creative Commons License
This HTML file Creative Commons License