GENERAL INFO

Title: 000137217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 10 N 2 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: -1638.57089045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0621 -0.1329 0.5907 1.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7475 -148.8747 -135.5966 -0.2934 2.0495 2.8605

JOB |

Energies

Energy Value Units
SCF Done: -1638.57089376 Eh
Zero-point correction 0.107301 Eh
Thermal correction to Energy 0.128206 Eh
Thermal correction to Enthalpy 0.129150 Eh
Thermal correction to Gibbs Free Energy 0.056994 Eh
Sum of electronic and zero-point Energies -1638.463593 Eh
Sum of electronic and thermal Energies -1638.442688 Eh
Sum of electronic and thermal Enthalpies -1638.441744 Eh
Sum of electronic and thermal Free Energies -1638.513900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0600 0.1833 -0.5807 1.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7358 -149.2076 -135.2715 0.4029 -2.0082 1.9575

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