GENERAL INFO

Title: 000164587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 3 N 1 O 2
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: -738.586199492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1571 -1.1155 -2.1134 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1474 -65.7681 -71.5503 2.1680 -2.8251 -0.8983

JOB |

Energies

Energy Value Units
SCF Done: -738.586171787 Eh
Zero-point correction 0.164373 Eh
Thermal correction to Energy 0.177842 Eh
Thermal correction to Enthalpy 0.178786 Eh
Thermal correction to Gibbs Free Energy 0.122533 Eh
Sum of electronic and zero-point Energies -738.421799 Eh
Sum of electronic and thermal Energies -738.408330 Eh
Sum of electronic and thermal Enthalpies -738.407386 Eh
Sum of electronic and thermal Free Energies -738.463638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1316 -0.6034 2.3471 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5525 -68.0784 -69.3904 -4.1394 0.3011 2.7409

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