GENERAL INFO

Title: 000145327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 F 14 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: -2113.74552058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -0.0701 0.0797 1.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0552 -177.2381 -174.8191 -1.7449 -2.2256 0.9868

JOB |

Energies

Energy Value Units
SCF Done: -2113.74551881 Eh
Zero-point correction 0.129945 Eh
Thermal correction to Energy 0.157575 Eh
Thermal correction to Enthalpy 0.158519 Eh
Thermal correction to Gibbs Free Energy 0.068083 Eh
Sum of electronic and zero-point Energies -2113.615574 Eh
Sum of electronic and thermal Energies -2113.587944 Eh
Sum of electronic and thermal Enthalpies -2113.587000 Eh
Sum of electronic and thermal Free Energies -2113.677436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 0.0635 0.0819 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0341 -177.2342 -174.8401 -1.8715 2.2519 -0.9965

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