GENERAL INFO

Title: 000140825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73831
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: -616.482444958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.0668 -0.0007 5.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0442 -95.2427 -85.1855 0.0012 -5.0587 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -616.482528336 Eh
Zero-point correction 0.253984 Eh
Thermal correction to Energy 0.266402 Eh
Thermal correction to Enthalpy 0.267346 Eh
Thermal correction to Gibbs Free Energy 0.216293 Eh
Sum of electronic and zero-point Energies -616.228545 Eh
Sum of electronic and thermal Energies -616.216126 Eh
Sum of electronic and thermal Enthalpies -616.215182 Eh
Sum of electronic and thermal Free Energies -616.266235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0662 0.0000 5.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5113 -95.9534 -84.7184 -0.0001 -5.2248 0.0000

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