GENERAL INFO

Title: 000125591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 3 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: -1001.12493419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 -0.9741 0.0952 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5752 -95.8865 -103.8634 -4.7279 3.7419 -8.7568

JOB |

Energies

Energy Value Units
SCF Done: -1001.12493835 Eh
Zero-point correction 0.205605 Eh
Thermal correction to Energy 0.221468 Eh
Thermal correction to Enthalpy 0.222412 Eh
Thermal correction to Gibbs Free Energy 0.162080 Eh
Sum of electronic and zero-point Energies -1000.919334 Eh
Sum of electronic and thermal Energies -1000.903470 Eh
Sum of electronic and thermal Enthalpies -1000.902526 Eh
Sum of electronic and thermal Free Energies -1000.962858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 0.9229 0.3273 0.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5030 -90.5713 -109.2086 6.0033 -1.4993 -2.5760

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