GENERAL INFO

Title: 000080587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1
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: -577.049462214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9352 2.7814 0.0018 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9250 -77.5054 -86.3451 -9.4430 -0.0044 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -577.049462217 Eh
Zero-point correction 0.209404 Eh
Thermal correction to Energy 0.221359 Eh
Thermal correction to Enthalpy 0.222303 Eh
Thermal correction to Gibbs Free Energy 0.170726 Eh
Sum of electronic and zero-point Energies -576.840058 Eh
Sum of electronic and thermal Energies -576.828103 Eh
Sum of electronic and thermal Enthalpies -576.827159 Eh
Sum of electronic and thermal Free Energies -576.878737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9349 2.7817 0.0030 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3248 -77.5442 -86.3452 9.0255 0.0029 -0.0114

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