GENERAL INFO

Title: 000017252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109390
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: -830.617989260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 1.2474 0.0090 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6122 -102.2220 -122.6053 8.7217 -0.0474 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -830.617993045 Eh
Zero-point correction 0.256729 Eh
Thermal correction to Energy 0.271663 Eh
Thermal correction to Enthalpy 0.272607 Eh
Thermal correction to Gibbs Free Energy 0.215117 Eh
Sum of electronic and zero-point Energies -830.361264 Eh
Sum of electronic and thermal Energies -830.346330 Eh
Sum of electronic and thermal Enthalpies -830.345386 Eh
Sum of electronic and thermal Free Energies -830.402876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3908 -1.2391 0.0002 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6799 -101.9693 -122.6057 -8.6193 0.0003 0.0008

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