GENERAL INFO

Title: 000007037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3144
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: -577.023978384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8650 -0.6212 0.4878 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9383 -80.3412 -77.9375 -1.2682 -3.6217 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -577.024000070 Eh
Zero-point correction 0.209714 Eh
Thermal correction to Energy 0.221470 Eh
Thermal correction to Enthalpy 0.222414 Eh
Thermal correction to Gibbs Free Energy 0.169873 Eh
Sum of electronic and zero-point Energies -576.814286 Eh
Sum of electronic and thermal Energies -576.802530 Eh
Sum of electronic and thermal Enthalpies -576.801586 Eh
Sum of electronic and thermal Free Energies -576.854128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8774 -0.5479 -0.5266 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6555 -80.2497 -78.3018 1.7532 -3.1141 -0.3425

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