GENERAL INFO

Title: 000055782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36916
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: -729.276136989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3785 0.0533 0.8045 1.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3993 -87.6865 -107.6395 -1.0599 3.5309 -1.4491

JOB |

Energies

Energy Value Units
SCF Done: -729.276122762 Eh
Zero-point correction 0.234864 Eh
Thermal correction to Energy 0.248147 Eh
Thermal correction to Enthalpy 0.249091 Eh
Thermal correction to Gibbs Free Energy 0.194984 Eh
Sum of electronic and zero-point Energies -729.041259 Eh
Sum of electronic and thermal Energies -729.027976 Eh
Sum of electronic and thermal Enthalpies -729.027031 Eh
Sum of electronic and thermal Free Energies -729.081138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3719 -0.0083 0.8170 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1162 -87.5607 -107.7806 -1.0867 -3.3383 0.0736

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