GENERAL INFO

Title: 000283366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10F3NO
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: -663.428229629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5823 0.8403 -2.3888 5.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7979 -68.2782 -65.2542 2.4638 -0.5164 2.9397

JOB |

Energies

Energy Value Units
SCF Done: -663.428234520 Eh
Zero-point correction 0.160195 Eh
Thermal correction to Energy 0.171684 Eh
Thermal correction to Enthalpy 0.172628 Eh
Thermal correction to Gibbs Free Energy 0.121227 Eh
Sum of electronic and zero-point Energies -663.268039 Eh
Sum of electronic and thermal Energies -663.256551 Eh
Sum of electronic and thermal Enthalpies -663.255607 Eh
Sum of electronic and thermal Free Energies -663.307007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5527 -0.7964 -2.4593 5.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7679 -68.3617 -65.2614 2.4953 0.6942 -2.9441

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