GENERAL INFO

Title: 000055866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 3 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1087.78075437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 1.7190 3.1692 3.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9618 -133.1738 -134.6030 -5.6201 -10.0051 1.6642

JOB |

Energies

Energy Value Units
SCF Done: -1087.78077632 Eh
Zero-point correction 0.325022 Eh
Thermal correction to Energy 0.343822 Eh
Thermal correction to Enthalpy 0.344766 Eh
Thermal correction to Gibbs Free Energy 0.278108 Eh
Sum of electronic and zero-point Energies -1087.455754 Eh
Sum of electronic and thermal Energies -1087.436955 Eh
Sum of electronic and thermal Enthalpies -1087.436010 Eh
Sum of electronic and thermal Free Energies -1087.502668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6761 1.6584 3.1223 3.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8592 -133.3343 -132.9203 -4.6657 -10.7443 2.0153

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