GENERAL INFO

Title: 000156082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 1 O 3
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: -1005.18853891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6010 -3.8527 0.4882 4.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3216 -102.7042 -104.3650 12.1755 -4.7825 0.4178

JOB |

Energies

Energy Value Units
SCF Done: -1005.18855480 Eh
Zero-point correction 0.219837 Eh
Thermal correction to Energy 0.237372 Eh
Thermal correction to Enthalpy 0.238317 Eh
Thermal correction to Gibbs Free Energy 0.170545 Eh
Sum of electronic and zero-point Energies -1004.968718 Eh
Sum of electronic and thermal Energies -1004.951182 Eh
Sum of electronic and thermal Enthalpies -1004.950238 Eh
Sum of electronic and thermal Free Energies -1005.018010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 3.5301 -1.6093 4.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1433 -103.1283 -104.1240 -9.5921 7.3766 -0.2303

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