GENERAL INFO

Title: 000286527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191170
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: -616.475090121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 1.2421 -0.0720 1.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0667 -88.1005 -79.8512 3.3146 -1.4809 0.2418

JOB |

Energies

Energy Value Units
SCF Done: -616.475062863 Eh
Zero-point correction 0.252090 Eh
Thermal correction to Energy 0.265606 Eh
Thermal correction to Enthalpy 0.266551 Eh
Thermal correction to Gibbs Free Energy 0.208732 Eh
Sum of electronic and zero-point Energies -616.222973 Eh
Sum of electronic and thermal Energies -616.209456 Eh
Sum of electronic and thermal Enthalpies -616.208512 Eh
Sum of electronic and thermal Free Energies -616.266331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5267 0.8432 -0.9372 1.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0251 -83.4244 -84.7045 -3.1581 1.2837 4.2849

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