GENERAL INFO

Title: 000009576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 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: -635.494364614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8543 4.3483 -0.9947 4.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8697 -73.6506 -84.7288 -9.3964 -0.7346 -0.3177

JOB |

Energies

Energy Value Units
SCF Done: -635.494348872 Eh
Zero-point correction 0.218142 Eh
Thermal correction to Energy 0.231070 Eh
Thermal correction to Enthalpy 0.232014 Eh
Thermal correction to Gibbs Free Energy 0.178484 Eh
Sum of electronic and zero-point Energies -635.276207 Eh
Sum of electronic and thermal Energies -635.263279 Eh
Sum of electronic and thermal Enthalpies -635.262335 Eh
Sum of electronic and thermal Free Energies -635.315865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4651 4.5920 0.3129 4.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4420 -75.5617 -84.7101 -9.9028 -2.5511 1.1366

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