GENERAL INFO

Title: 000286125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.746967296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 1.7240 -0.0007 1.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0898 -90.2917 -83.0488 -5.0155 -0.0001 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -617.747045796 Eh
Zero-point correction 0.278422 Eh
Thermal correction to Energy 0.290405 Eh
Thermal correction to Enthalpy 0.291349 Eh
Thermal correction to Gibbs Free Energy 0.241229 Eh
Sum of electronic and zero-point Energies -617.468624 Eh
Sum of electronic and thermal Energies -617.456641 Eh
Sum of electronic and thermal Enthalpies -617.455696 Eh
Sum of electronic and thermal Free Energies -617.505817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9103 -1.7727 -0.0003 1.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6114 -90.7509 -83.0484 4.5749 0.0022 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License