GENERAL INFO

Title: 000260200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15F3N2O
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: -835.298916900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6014 -0.7672 3.3806 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2337 -92.4739 -88.4521 -6.1904 1.5059 -4.0525

JOB |

Energies

Energy Value Units
SCF Done: -835.298716619 Eh
Zero-point correction 0.241575 Eh
Thermal correction to Energy 0.256072 Eh
Thermal correction to Enthalpy 0.257017 Eh
Thermal correction to Gibbs Free Energy 0.198334 Eh
Sum of electronic and zero-point Energies -835.057141 Eh
Sum of electronic and thermal Energies -835.042644 Eh
Sum of electronic and thermal Enthalpies -835.041700 Eh
Sum of electronic and thermal Free Energies -835.100382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4693 -0.0482 -3.5985 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0882 -93.2272 -88.1025 5.8054 2.6354 3.3118

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