GENERAL INFO

Title: 000200130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 F 1 N 4
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: -1124.29202020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5936 -0.2713 0.0001 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4620 -122.8764 -153.4599 -2.0729 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1124.29202216 Eh
Zero-point correction 0.267140 Eh
Thermal correction to Energy 0.284708 Eh
Thermal correction to Enthalpy 0.285652 Eh
Thermal correction to Gibbs Free Energy 0.222030 Eh
Sum of electronic and zero-point Energies -1124.024882 Eh
Sum of electronic and thermal Energies -1124.007314 Eh
Sum of electronic and thermal Enthalpies -1124.006370 Eh
Sum of electronic and thermal Free Energies -1124.069992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5934 -0.2733 0.0001 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1950 -122.8794 -153.4600 -2.0774 -0.0002 -0.0003

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