GENERAL INFO

Title: 000130393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.844766370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3176 0.2233 0.5369 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0383 -111.7903 -109.1427 4.3799 1.7966 0.7602

JOB |

Energies

Energy Value Units
SCF Done: -769.844773823 Eh
Zero-point correction 0.290735 Eh
Thermal correction to Energy 0.310401 Eh
Thermal correction to Enthalpy 0.311346 Eh
Thermal correction to Gibbs Free Energy 0.240790 Eh
Sum of electronic and zero-point Energies -769.554039 Eh
Sum of electronic and thermal Energies -769.534373 Eh
Sum of electronic and thermal Enthalpies -769.533428 Eh
Sum of electronic and thermal Free Energies -769.603984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3255 -0.4626 0.2951 2.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3470 -110.2862 -110.6158 4.4098 -0.6026 -1.5929

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