GENERAL INFO

Title: 000026294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 2 N 2
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: -810.798530465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0356 2.3106 -1.6316 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0453 -98.9472 -92.8281 5.5869 6.9209 -1.1408

JOB |

Energies

Energy Value Units
SCF Done: -810.798546864 Eh
Zero-point correction 0.222196 Eh
Thermal correction to Energy 0.237710 Eh
Thermal correction to Enthalpy 0.238655 Eh
Thermal correction to Gibbs Free Energy 0.178403 Eh
Sum of electronic and zero-point Energies -810.576351 Eh
Sum of electronic and thermal Energies -810.560836 Eh
Sum of electronic and thermal Enthalpies -810.559892 Eh
Sum of electronic and thermal Free Energies -810.620144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 -0.0915 2.6838 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3946 -95.1872 -96.3583 -9.0443 1.6306 -4.2321

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