GENERAL INFO

Title: 000092995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.122401214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -0.2975 0.4793 1.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1026 -78.6745 -90.1943 -7.2379 2.2092 1.0502

JOB |

Energies

Energy Value Units
SCF Done: -652.122433462 Eh
Zero-point correction 0.213625 Eh
Thermal correction to Energy 0.226210 Eh
Thermal correction to Enthalpy 0.227155 Eh
Thermal correction to Gibbs Free Energy 0.173243 Eh
Sum of electronic and zero-point Energies -651.908808 Eh
Sum of electronic and thermal Energies -651.896223 Eh
Sum of electronic and thermal Enthalpies -651.895279 Eh
Sum of electronic and thermal Free Energies -651.949190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 -0.2702 0.4888 1.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8878 -78.6060 -90.1698 -7.0823 2.4865 0.3280

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