GENERAL INFO

Title: 000005492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.215885454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1523 -0.6203 0.2098 16.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1395 -77.9811 -87.4057 -10.3333 -1.8642 1.0304

JOB |

Energies

Energy Value Units
SCF Done: -855.215880693 Eh
Zero-point correction 0.224168 Eh
Thermal correction to Energy 0.239883 Eh
Thermal correction to Enthalpy 0.240827 Eh
Thermal correction to Gibbs Free Energy 0.180688 Eh
Sum of electronic and zero-point Energies -854.991712 Eh
Sum of electronic and thermal Energies -854.975998 Eh
Sum of electronic and thermal Enthalpies -854.975054 Eh
Sum of electronic and thermal Free Energies -855.035192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1469 1.2289 0.0078 16.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4447 -78.3631 -87.5301 8.7691 -0.0401 -0.0710

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