GENERAL INFO

Title: 000012667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 1 N 1 O 1
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: -465.111632105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -1.9520 0.1096 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3424 -55.6457 -55.2009 19.5961 -11.2995 1.5794

JOB |

Energies

Energy Value Units
SCF Done: -465.111619579 Eh
Zero-point correction 0.177611 Eh
Thermal correction to Energy 0.188425 Eh
Thermal correction to Enthalpy 0.189369 Eh
Thermal correction to Gibbs Free Energy 0.139122 Eh
Sum of electronic and zero-point Energies -464.934008 Eh
Sum of electronic and thermal Energies -464.923194 Eh
Sum of electronic and thermal Enthalpies -464.922250 Eh
Sum of electronic and thermal Free Energies -464.972498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -1.8774 0.5266 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8195 -56.3803 -54.0253 -22.4340 -4.0041 0.1459

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