GENERAL INFO

Title: 000282649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13F3N2
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: -1177.56591933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9079 -4.9063 2.1794 6.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2588 -123.5827 -147.7240 15.5431 -8.8689 3.4366

JOB |

Energies

Energy Value Units
SCF Done: -1177.56589720 Eh
Zero-point correction 0.278299 Eh
Thermal correction to Energy 0.296935 Eh
Thermal correction to Enthalpy 0.297879 Eh
Thermal correction to Gibbs Free Energy 0.230143 Eh
Sum of electronic and zero-point Energies -1177.287598 Eh
Sum of electronic and thermal Energies -1177.268962 Eh
Sum of electronic and thermal Enthalpies -1177.268018 Eh
Sum of electronic and thermal Free Energies -1177.335754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7808 5.0370 -2.0428 6.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5730 -121.4427 -148.4610 -13.9522 8.6336 3.7276

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