GENERAL INFO

Title: 000139036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 3 N 1 O 1
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: -815.657302956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6349 1.6652 2.3759 4.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3130 -79.3227 -92.3461 1.6459 3.1362 -0.4020

JOB |

Energies

Energy Value Units
SCF Done: -815.657327387 Eh
Zero-point correction 0.182618 Eh
Thermal correction to Energy 0.197124 Eh
Thermal correction to Enthalpy 0.198068 Eh
Thermal correction to Gibbs Free Energy 0.140220 Eh
Sum of electronic and zero-point Energies -815.474710 Eh
Sum of electronic and thermal Energies -815.460204 Eh
Sum of electronic and thermal Enthalpies -815.459259 Eh
Sum of electronic and thermal Free Energies -815.517107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 1.8794 -2.1319 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1886 -79.4974 -92.1078 -1.1658 2.6712 2.5154

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