GENERAL INFO

Title: 000154433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -729.275016416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6516 -2.1956 -0.7531 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5320 -101.2757 -110.5110 2.8786 -0.2238 -7.0776

JOB |

Energies

Energy Value Units
SCF Done: -729.275037482 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.248143 Eh
Thermal correction to Enthalpy 0.249087 Eh
Thermal correction to Gibbs Free Energy 0.195083 Eh
Sum of electronic and zero-point Energies -729.040240 Eh
Sum of electronic and thermal Energies -729.026895 Eh
Sum of electronic and thermal Enthalpies -729.025951 Eh
Sum of electronic and thermal Free Energies -729.079954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9806 -2.0689 -0.7549 2.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6032 -99.7126 -110.5601 4.6645 1.0588 -6.8322

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