GENERAL INFO

Title: 000184992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111751
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: -867.486861433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0702 -1.9722 -0.0002 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1744 -107.7759 -127.5253 -5.8305 -0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -867.486861925 Eh
Zero-point correction 0.241353 Eh
Thermal correction to Energy 0.255511 Eh
Thermal correction to Enthalpy 0.256456 Eh
Thermal correction to Gibbs Free Energy 0.200708 Eh
Sum of electronic and zero-point Energies -867.245509 Eh
Sum of electronic and thermal Energies -867.231350 Eh
Sum of electronic and thermal Enthalpies -867.230406 Eh
Sum of electronic and thermal Free Energies -867.286154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 1.9721 0.0002 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1947 -107.5989 -127.5253 5.7735 0.0002 0.0014

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