GENERAL INFO

Title: 000238416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F3NO
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: -740.702918030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5752 0.3137 -1.7002 3.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4908 -80.3551 -77.1026 2.1543 0.4901 0.4867

JOB |

Energies

Energy Value Units
SCF Done: -740.702887018 Eh
Zero-point correction 0.195304 Eh
Thermal correction to Energy 0.208257 Eh
Thermal correction to Enthalpy 0.209201 Eh
Thermal correction to Gibbs Free Energy 0.153840 Eh
Sum of electronic and zero-point Energies -740.507583 Eh
Sum of electronic and thermal Energies -740.494630 Eh
Sum of electronic and thermal Enthalpies -740.493686 Eh
Sum of electronic and thermal Free Energies -740.549047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5983 0.7763 1.4901 3.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6730 -80.7053 -77.0437 -2.1396 1.1407 0.1440

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