GENERAL INFO

Title: 000214105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3NO2
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: -1082.27440135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2251 -2.9432 -0.5866 5.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2726 -113.5274 -117.1994 -12.5859 -4.1087 -0.6671

JOB |

Energies

Energy Value Units
SCF Done: -1082.27431978 Eh
Zero-point correction 0.238731 Eh
Thermal correction to Energy 0.256451 Eh
Thermal correction to Enthalpy 0.257395 Eh
Thermal correction to Gibbs Free Energy 0.191977 Eh
Sum of electronic and zero-point Energies -1082.035588 Eh
Sum of electronic and thermal Energies -1082.017869 Eh
Sum of electronic and thermal Enthalpies -1082.016925 Eh
Sum of electronic and thermal Free Energies -1082.082342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 1.8469 -2.5645 5.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1054 -111.4490 -118.1333 11.1173 -5.9722 0.1532

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