GENERAL INFO

Title: 000063470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 F 4 N 2 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: -1198.45445291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0880 3.9070 -1.5691 4.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0787 -136.2008 -125.8493 -2.0235 -16.3794 -3.9303

JOB |

Energies

Energy Value Units
SCF Done: -1198.45440943 Eh
Zero-point correction 0.226199 Eh
Thermal correction to Energy 0.244504 Eh
Thermal correction to Enthalpy 0.245449 Eh
Thermal correction to Gibbs Free Energy 0.178401 Eh
Sum of electronic and zero-point Energies -1198.228211 Eh
Sum of electronic and thermal Energies -1198.209905 Eh
Sum of electronic and thermal Enthalpies -1198.208961 Eh
Sum of electronic and thermal Free Energies -1198.276009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 2.5645 3.3409 4.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1938 -136.3467 -124.6580 10.2226 -12.3640 -3.3549

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