GENERAL INFO

Title: 000005517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 3 N 4 O 3
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: -1475.49056216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7033 -4.5124 1.5784 7.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4501 -181.2911 -158.4113 -7.5781 1.1929 -1.0969

JOB |

Energies

Energy Value Units
SCF Done: -1475.49046973 Eh
Zero-point correction 0.316017 Eh
Thermal correction to Energy 0.341510 Eh
Thermal correction to Enthalpy 0.342454 Eh
Thermal correction to Gibbs Free Energy 0.257991 Eh
Sum of electronic and zero-point Energies -1475.174453 Eh
Sum of electronic and thermal Energies -1475.148960 Eh
Sum of electronic and thermal Enthalpies -1475.148016 Eh
Sum of electronic and thermal Free Energies -1475.232479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3007 3.6250 -1.5892 7.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5846 -178.0395 -158.5305 9.4465 -1.0299 -1.9579

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