GENERAL INFO

Title: 000029586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 3 N 2 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: -1062.63520227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6034 -2.1483 -0.5473 3.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4629 -144.7171 -117.1039 15.3525 -1.7614 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -1062.63517206 Eh
Zero-point correction 0.266028 Eh
Thermal correction to Energy 0.284325 Eh
Thermal correction to Enthalpy 0.285269 Eh
Thermal correction to Gibbs Free Energy 0.218468 Eh
Sum of electronic and zero-point Energies -1062.369144 Eh
Sum of electronic and thermal Energies -1062.350847 Eh
Sum of electronic and thermal Enthalpies -1062.349903 Eh
Sum of electronic and thermal Free Energies -1062.416704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 3.2043 -0.4603 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9878 -120.4549 -116.7847 25.4945 1.9330 1.0813

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