GENERAL INFO

Title: 000217454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClF3N3
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: -1504.31277116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1502 -3.6391 -1.3664 9.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3344 -148.3030 -139.1159 -10.9560 -1.4528 -4.5385

JOB |

Energies

Energy Value Units
SCF Done: -1504.31271502 Eh
Zero-point correction 0.300963 Eh
Thermal correction to Energy 0.322266 Eh
Thermal correction to Enthalpy 0.323210 Eh
Thermal correction to Gibbs Free Energy 0.245247 Eh
Sum of electronic and zero-point Energies -1504.011752 Eh
Sum of electronic and thermal Energies -1503.990449 Eh
Sum of electronic and thermal Enthalpies -1503.989505 Eh
Sum of electronic and thermal Free Energies -1504.067468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8769 4.3229 1.1606 9.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2883 -144.3060 -137.7866 13.4511 1.7953 -1.8940

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