GENERAL INFO

Title: 000043670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 1 O 2
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: -969.298587780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7926 -3.4781 0.8768 5.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3592 -103.3443 -107.3188 0.9946 5.8262 -3.4931

JOB |

Energies

Energy Value Units
SCF Done: -969.298594040 Eh
Zero-point correction 0.242598 Eh
Thermal correction to Energy 0.260814 Eh
Thermal correction to Enthalpy 0.261759 Eh
Thermal correction to Gibbs Free Energy 0.191476 Eh
Sum of electronic and zero-point Energies -969.055996 Eh
Sum of electronic and thermal Energies -969.037780 Eh
Sum of electronic and thermal Enthalpies -969.036836 Eh
Sum of electronic and thermal Free Energies -969.107118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8697 3.3998 -0.8465 5.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5216 -103.3447 -107.0263 -1.4415 -5.7692 -3.4957

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