GENERAL INFO

Title: 000121962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 23 N 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: -2805.66303577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4166 -0.0022 -0.2244 0.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7005 -208.0321 -206.4931 -0.0050 -0.3980 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -2805.66302700 Eh
Zero-point correction 0.134165 Eh
Thermal correction to Energy 0.166998 Eh
Thermal correction to Enthalpy 0.167942 Eh
Thermal correction to Gibbs Free Energy 0.072662 Eh
Sum of electronic and zero-point Energies -2805.528862 Eh
Sum of electronic and thermal Energies -2805.496029 Eh
Sum of electronic and thermal Enthalpies -2805.495085 Eh
Sum of electronic and thermal Free Energies -2805.590365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 0.0000 -0.2192 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6826 -208.0324 -206.5015 0.0021 0.3792 -0.0027

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