GENERAL INFO

Title: 000137264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -854.923833829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 -1.3127 0.1319 3.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5798 -87.8665 -96.6062 17.0811 -4.3501 -0.9414

JOB |

Energies

Energy Value Units
SCF Done: -854.923798000 Eh
Zero-point correction 0.211244 Eh
Thermal correction to Energy 0.225248 Eh
Thermal correction to Enthalpy 0.226192 Eh
Thermal correction to Gibbs Free Energy 0.170213 Eh
Sum of electronic and zero-point Energies -854.712554 Eh
Sum of electronic and thermal Energies -854.698550 Eh
Sum of electronic and thermal Enthalpies -854.697606 Eh
Sum of electronic and thermal Free Energies -854.753585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 -1.2923 0.0220 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5240 -88.2947 -96.5504 17.4710 -0.1170 -0.0255

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