GENERAL INFO

Title: 000051256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -869.858602293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8440 -1.5843 -0.0617 2.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4627 -107.0848 -127.5537 10.0501 0.3063 -0.5361

JOB |

Energies

Energy Value Units
SCF Done: -869.858591616 Eh
Zero-point correction 0.283924 Eh
Thermal correction to Energy 0.299551 Eh
Thermal correction to Enthalpy 0.300495 Eh
Thermal correction to Gibbs Free Energy 0.241728 Eh
Sum of electronic and zero-point Energies -869.574667 Eh
Sum of electronic and thermal Energies -869.559041 Eh
Sum of electronic and thermal Enthalpies -869.558096 Eh
Sum of electronic and thermal Free Energies -869.616864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8537 1.5693 -0.1236 2.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3371 -106.8311 -127.5849 9.7847 -0.5174 0.1356

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