GENERAL INFO

Title: 000026436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16977
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: -768.752445967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 0.1150 1.7893 1.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4900 -100.3886 -107.8918 1.3952 4.9680 2.8528

JOB |

Energies

Energy Value Units
SCF Done: -768.752437324 Eh
Zero-point correction 0.275004 Eh
Thermal correction to Energy 0.291616 Eh
Thermal correction to Enthalpy 0.292560 Eh
Thermal correction to Gibbs Free Energy 0.226725 Eh
Sum of electronic and zero-point Energies -768.477433 Eh
Sum of electronic and thermal Energies -768.460822 Eh
Sum of electronic and thermal Enthalpies -768.459878 Eh
Sum of electronic and thermal Free Energies -768.525713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5263 -1.7737 0.4176 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3331 -104.9966 -102.3601 5.5709 -0.9268 3.8969

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