GENERAL INFO

Title: 000009598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 2 N 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: -904.059937779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4174 1.3416 -1.9228 9.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8278 -111.6665 -104.6615 -5.9765 9.5417 -4.6786

JOB |

Energies

Energy Value Units
SCF Done: -904.059940415 Eh
Zero-point correction 0.241726 Eh
Thermal correction to Energy 0.259094 Eh
Thermal correction to Enthalpy 0.260038 Eh
Thermal correction to Gibbs Free Energy 0.195084 Eh
Sum of electronic and zero-point Energies -903.818214 Eh
Sum of electronic and thermal Energies -903.800847 Eh
Sum of electronic and thermal Enthalpies -903.799902 Eh
Sum of electronic and thermal Free Energies -903.864857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5309 -1.8350 0.0007 9.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0417 -100.4517 -113.9381 10.4794 0.1385 -0.0803

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