GENERAL INFO

Title: 000092936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59646
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: -830.617391793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6750 -0.7690 0.0096 2.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6691 -96.1165 -122.5709 -2.1130 -0.0246 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -830.617396097 Eh
Zero-point correction 0.256517 Eh
Thermal correction to Energy 0.271538 Eh
Thermal correction to Enthalpy 0.272482 Eh
Thermal correction to Gibbs Free Energy 0.214454 Eh
Sum of electronic and zero-point Energies -830.360879 Eh
Sum of electronic and thermal Energies -830.345858 Eh
Sum of electronic and thermal Enthalpies -830.344914 Eh
Sum of electronic and thermal Free Energies -830.402943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6901 0.7144 0.0028 2.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5852 -96.0654 -122.5707 -1.6797 0.0091 0.0008

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