GENERAL INFO

Title: 000136190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 7 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: -828.958984828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3571 0.1498 0.0239 0.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4851 -55.0586 -54.4952 -0.1576 0.0401 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -828.958980944 Eh
Zero-point correction 0.031139 Eh
Thermal correction to Energy 0.040865 Eh
Thermal correction to Enthalpy 0.041809 Eh
Thermal correction to Gibbs Free Energy -0.004889 Eh
Sum of electronic and zero-point Energies -828.927842 Eh
Sum of electronic and thermal Energies -828.918116 Eh
Sum of electronic and thermal Enthalpies -828.917172 Eh
Sum of electronic and thermal Free Energies -828.963870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -0.1569 -0.0218 0.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4754 -55.0638 -54.4950 0.1637 -0.0482 0.0153

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