GENERAL INFO

Title: 000082613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52209
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: -616.524597043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 -1.0196 -1.2501 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9573 -85.2179 -84.7132 -2.4007 -2.4588 1.1743

JOB |

Energies

Energy Value Units
SCF Done: -616.524546944 Eh
Zero-point correction 0.249306 Eh
Thermal correction to Energy 0.262877 Eh
Thermal correction to Enthalpy 0.263821 Eh
Thermal correction to Gibbs Free Energy 0.207374 Eh
Sum of electronic and zero-point Energies -616.275241 Eh
Sum of electronic and thermal Energies -616.261670 Eh
Sum of electronic and thermal Enthalpies -616.260726 Eh
Sum of electronic and thermal Free Energies -616.317173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4423 1.6069 0.0242 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9156 -83.3894 -86.1496 3.3330 -0.5775 0.1223

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