GENERAL INFO

Title: 000158319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 F 1 N 3 O 2
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: -1144.31355683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3190 1.8318 2.5531 5.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5620 -123.0980 -139.7798 17.8439 18.1813 12.3422

JOB |

Energies

Energy Value Units
SCF Done: -1144.31353375 Eh
Zero-point correction 0.265277 Eh
Thermal correction to Energy 0.286053 Eh
Thermal correction to Enthalpy 0.286997 Eh
Thermal correction to Gibbs Free Energy 0.211731 Eh
Sum of electronic and zero-point Energies -1144.048257 Eh
Sum of electronic and thermal Energies -1144.027481 Eh
Sum of electronic and thermal Enthalpies -1144.026536 Eh
Sum of electronic and thermal Free Energies -1144.101802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0664 2.9461 -1.8181 5.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3990 -114.5507 -144.9631 -15.9227 10.0105 -5.1625

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