GENERAL INFO

Title: 000136233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 F 4 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: -801.826549679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0743 -1.2016 -0.5187 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2966 -76.4305 -78.3173 4.7322 -1.7795 -2.7763

JOB |

Energies

Energy Value Units
SCF Done: -801.826570776 Eh
Zero-point correction 0.179799 Eh
Thermal correction to Energy 0.194378 Eh
Thermal correction to Enthalpy 0.195322 Eh
Thermal correction to Gibbs Free Energy 0.137800 Eh
Sum of electronic and zero-point Energies -801.646772 Eh
Sum of electronic and thermal Energies -801.632193 Eh
Sum of electronic and thermal Enthalpies -801.631249 Eh
Sum of electronic and thermal Free Energies -801.688770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1126 0.8539 0.7710 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4801 -76.3253 -79.1119 -4.7649 1.4825 -2.3559

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