GENERAL INFO

Title: 000048228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -653.388114263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7878 4.3871 0.9414 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5404 -93.0209 -90.1649 2.4633 3.2545 1.8738

JOB |

Energies

Energy Value Units
SCF Done: -653.388162871 Eh
Zero-point correction 0.235470 Eh
Thermal correction to Energy 0.249239 Eh
Thermal correction to Enthalpy 0.250183 Eh
Thermal correction to Gibbs Free Energy 0.193950 Eh
Sum of electronic and zero-point Energies -653.152693 Eh
Sum of electronic and thermal Energies -653.138924 Eh
Sum of electronic and thermal Enthalpies -653.137979 Eh
Sum of electronic and thermal Free Energies -653.194213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7783 -4.4889 -0.1260 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8834 -92.6705 -90.8000 -2.0663 -2.9100 2.4978

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