GENERAL INFO

Title: 000047505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31307
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: -830.614313471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5970 -1.1850 0.0002 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9536 -100.2932 -122.5878 -8.4846 -0.0030 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -830.614312904 Eh
Zero-point correction 0.257403 Eh
Thermal correction to Energy 0.271241 Eh
Thermal correction to Enthalpy 0.272185 Eh
Thermal correction to Gibbs Free Energy 0.217366 Eh
Sum of electronic and zero-point Energies -830.356910 Eh
Sum of electronic and thermal Energies -830.343072 Eh
Sum of electronic and thermal Enthalpies -830.342128 Eh
Sum of electronic and thermal Free Energies -830.396947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 -1.1801 -0.0002 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8800 -100.0968 -122.5878 8.3260 -0.0030 -0.0028

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