GENERAL INFO

Title: 000147919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -867.487387819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7211 -1.6946 0.0000 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8709 -106.9598 -127.5503 -0.1964 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -867.487389441 Eh
Zero-point correction 0.241757 Eh
Thermal correction to Energy 0.255898 Eh
Thermal correction to Enthalpy 0.256842 Eh
Thermal correction to Gibbs Free Energy 0.201224 Eh
Sum of electronic and zero-point Energies -867.245633 Eh
Sum of electronic and thermal Energies -867.231492 Eh
Sum of electronic and thermal Enthalpies -867.230548 Eh
Sum of electronic and thermal Free Energies -867.286166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7341 1.6890 0.0000 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8870 -106.8213 -127.5504 -0.1204 -0.0001 -0.0005

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