GENERAL INFO

Title: 000107950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 4
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: -1018.08332758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9196 4.7178 0.3855 5.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5191 -97.4071 -116.8739 -7.0638 -0.9715 -1.1748

JOB |

Energies

Energy Value Units
SCF Done: -1018.08332022 Eh
Zero-point correction 0.200545 Eh
Thermal correction to Energy 0.216960 Eh
Thermal correction to Enthalpy 0.217904 Eh
Thermal correction to Gibbs Free Energy 0.153943 Eh
Sum of electronic and zero-point Energies -1017.882776 Eh
Sum of electronic and thermal Energies -1017.866361 Eh
Sum of electronic and thermal Enthalpies -1017.865416 Eh
Sum of electronic and thermal Free Energies -1017.929377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8227 4.7620 -0.5349 5.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4538 -96.0855 -116.9900 5.5287 -1.2791 0.6247

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