GENERAL INFO

Title: 000131818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 3 N 4 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: -1400.31580640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3382 -7.9455 1.6461 10.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5853 -182.3381 -152.5350 -32.8151 1.9939 -2.4995

JOB |

Energies

Energy Value Units
SCF Done: -1400.31578355 Eh
Zero-point correction 0.311255 Eh
Thermal correction to Energy 0.335775 Eh
Thermal correction to Enthalpy 0.336719 Eh
Thermal correction to Gibbs Free Energy 0.255320 Eh
Sum of electronic and zero-point Energies -1400.004529 Eh
Sum of electronic and thermal Energies -1399.980008 Eh
Sum of electronic and thermal Enthalpies -1399.979064 Eh
Sum of electronic and thermal Free Energies -1400.060464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9273 6.0924 -1.6921 10.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7128 -166.6476 -152.8283 29.6741 -1.8921 -2.6422

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