GENERAL INFO

Title: 000095634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.501928983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8909 0.7860 -1.8844 2.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5269 -81.2658 -85.7641 -2.7238 1.8910 1.3175

JOB |

Energies

Energy Value Units
SCF Done: -616.501935594 Eh
Zero-point correction 0.253456 Eh
Thermal correction to Energy 0.266414 Eh
Thermal correction to Enthalpy 0.267358 Eh
Thermal correction to Gibbs Free Energy 0.212626 Eh
Sum of electronic and zero-point Energies -616.248479 Eh
Sum of electronic and thermal Energies -616.235522 Eh
Sum of electronic and thermal Enthalpies -616.234578 Eh
Sum of electronic and thermal Free Energies -616.289310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8925 0.7395 -1.9017 2.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0307 -81.4528 -85.7935 -2.3126 1.6426 1.4056

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