GENERAL INFO

Title: 000297483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14F3NO
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: -780.016351111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -0.9093 -2.3057 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0723 -79.5784 -82.4215 -14.3424 -2.3977 -2.4027

JOB |

Energies

Energy Value Units
SCF Done: -780.016289650 Eh
Zero-point correction 0.224644 Eh
Thermal correction to Energy 0.238985 Eh
Thermal correction to Enthalpy 0.239929 Eh
Thermal correction to Gibbs Free Energy 0.181996 Eh
Sum of electronic and zero-point Energies -779.791645 Eh
Sum of electronic and thermal Energies -779.777304 Eh
Sum of electronic and thermal Enthalpies -779.776360 Eh
Sum of electronic and thermal Free Energies -779.834293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 -0.6697 -2.3998 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2818 -78.7427 -82.0763 -10.7169 9.7904 -0.5039

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