GENERAL INFO

Title: 000139155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.326802806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6630 -1.9049 0.0064 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5319 -85.8063 -99.2440 1.6752 -0.0590 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -654.326803245 Eh
Zero-point correction 0.242361 Eh
Thermal correction to Energy 0.256388 Eh
Thermal correction to Enthalpy 0.257332 Eh
Thermal correction to Gibbs Free Energy 0.202140 Eh
Sum of electronic and zero-point Energies -654.084442 Eh
Sum of electronic and thermal Energies -654.070415 Eh
Sum of electronic and thermal Enthalpies -654.069471 Eh
Sum of electronic and thermal Free Energies -654.124663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6660 1.8991 0.0013 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5419 -85.9929 -99.2442 -1.2257 -0.0017 0.0001

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