GENERAL INFO

Title: 000063522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 4 N 3 O 1
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: -1253.73866120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 0.5501 -1.6171 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9050 -144.0186 -136.8865 -8.8820 -3.2352 -4.0083

JOB |

Energies

Energy Value Units
SCF Done: -1253.73857901 Eh
Zero-point correction 0.244016 Eh
Thermal correction to Energy 0.264389 Eh
Thermal correction to Enthalpy 0.265333 Eh
Thermal correction to Gibbs Free Energy 0.194107 Eh
Sum of electronic and zero-point Energies -1253.494563 Eh
Sum of electronic and thermal Energies -1253.474190 Eh
Sum of electronic and thermal Enthalpies -1253.473246 Eh
Sum of electronic and thermal Free Energies -1253.544472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 -0.3885 1.5964 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6060 -144.8521 -135.9418 8.4973 3.6649 -3.1140

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