GENERAL INFO

Title: 000252943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158714
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: -616.509612362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9508 0.1338 0.7872 2.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1832 -77.7653 -87.6058 1.3207 5.9563 -0.2780

JOB |

Energies

Energy Value Units
SCF Done: -616.509594436 Eh
Zero-point correction 0.251521 Eh
Thermal correction to Energy 0.266127 Eh
Thermal correction to Enthalpy 0.267071 Eh
Thermal correction to Gibbs Free Energy 0.205681 Eh
Sum of electronic and zero-point Energies -616.258074 Eh
Sum of electronic and thermal Energies -616.243468 Eh
Sum of electronic and thermal Enthalpies -616.242523 Eh
Sum of electronic and thermal Free Energies -616.303914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9492 0.3537 -0.7202 2.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4053 -78.6792 -86.7255 -2.9647 5.2158 2.8536

Report data Creative Commons License
This HTML file Creative Commons License