GENERAL INFO

Title: 000082017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -805.391358683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3161 4.2279 0.2430 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6349 -116.0474 -122.4956 -5.3923 0.4207 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -805.391347941 Eh
Zero-point correction 0.246353 Eh
Thermal correction to Energy 0.260940 Eh
Thermal correction to Enthalpy 0.261884 Eh
Thermal correction to Gibbs Free Energy 0.204080 Eh
Sum of electronic and zero-point Energies -805.144995 Eh
Sum of electronic and thermal Energies -805.130408 Eh
Sum of electronic and thermal Enthalpies -805.129464 Eh
Sum of electronic and thermal Free Energies -805.187268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 -4.2359 0.0135 4.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5990 -115.6546 -122.4922 -5.3719 0.0029 0.0016

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