GENERAL INFO

Title: 000139880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -768.726239335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3404 1.4724 -1.2335 4.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7720 -94.6207 -109.7525 -5.3730 -5.4558 1.6821

JOB |

Energies

Energy Value Units
SCF Done: -768.726205885 Eh
Zero-point correction 0.274692 Eh
Thermal correction to Energy 0.290988 Eh
Thermal correction to Enthalpy 0.291932 Eh
Thermal correction to Gibbs Free Energy 0.227307 Eh
Sum of electronic and zero-point Energies -768.451514 Eh
Sum of electronic and thermal Energies -768.435218 Eh
Sum of electronic and thermal Enthalpies -768.434274 Eh
Sum of electronic and thermal Free Energies -768.498899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3044 -1.6788 -1.0881 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4491 -95.1210 -109.6503 -4.5648 5.4430 -2.4284

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