GENERAL INFO

Title: 000047503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 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: -830.615143427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 1.0702 0.0009 2.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0413 -99.0122 -122.5587 8.3116 0.0046 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -830.615161331 Eh
Zero-point correction 0.257330 Eh
Thermal correction to Energy 0.271106 Eh
Thermal correction to Enthalpy 0.272050 Eh
Thermal correction to Gibbs Free Energy 0.217575 Eh
Sum of electronic and zero-point Energies -830.357831 Eh
Sum of electronic and thermal Energies -830.344056 Eh
Sum of electronic and thermal Enthalpies -830.343112 Eh
Sum of electronic and thermal Free Energies -830.397586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8237 -1.0427 0.0009 2.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0494 -98.6514 -122.5591 7.9597 -0.0045 0.0013

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