GENERAL INFO

Title: 000012859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 7 N 3
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: -1052.60047374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.7121 0.0000 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4626 -89.3680 -79.6534 0.0010 -0.0202 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1052.60047372 Eh
Zero-point correction 0.059754 Eh
Thermal correction to Energy 0.070790 Eh
Thermal correction to Enthalpy 0.071734 Eh
Thermal correction to Gibbs Free Energy 0.022024 Eh
Sum of electronic and zero-point Energies -1052.540720 Eh
Sum of electronic and thermal Energies -1052.529684 Eh
Sum of electronic and thermal Enthalpies -1052.528740 Eh
Sum of electronic and thermal Free Energies -1052.578450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7121 0.0000 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4626 -89.3008 -79.6534 -0.0005 -0.0075 0.0002

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