GENERAL INFO

Title: 000228124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142598
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: -616.498484753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2431 -1.9010 -1.9924 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9506 -78.8653 -87.9329 6.9488 -13.8642 -3.7581

JOB |

Energies

Energy Value Units
SCF Done: -616.498460480 Eh
Zero-point correction 0.249544 Eh
Thermal correction to Energy 0.264707 Eh
Thermal correction to Enthalpy 0.265652 Eh
Thermal correction to Gibbs Free Energy 0.203724 Eh
Sum of electronic and zero-point Energies -616.248917 Eh
Sum of electronic and thermal Energies -616.233753 Eh
Sum of electronic and thermal Enthalpies -616.232809 Eh
Sum of electronic and thermal Free Energies -616.294737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2633 0.1437 2.7407 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5468 -80.1189 -87.2332 -14.7984 -4.3922 -4.5210

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