GENERAL INFO

Title: 000077418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -597.427895428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9536 1.6428 0.3317 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8160 -72.3177 -81.0846 5.8928 -3.2670 -1.8317

JOB |

Energies

Energy Value Units
SCF Done: -597.427902116 Eh
Zero-point correction 0.215279 Eh
Thermal correction to Energy 0.226535 Eh
Thermal correction to Enthalpy 0.227479 Eh
Thermal correction to Gibbs Free Energy 0.177658 Eh
Sum of electronic and zero-point Energies -597.212623 Eh
Sum of electronic and thermal Energies -597.201367 Eh
Sum of electronic and thermal Enthalpies -597.200423 Eh
Sum of electronic and thermal Free Energies -597.250244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9846 1.4587 -0.6597 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1259 -71.4815 -81.3608 -6.2237 -2.3301 0.8254

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