GENERAL INFO

Title: 000194029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 3
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: -1242.46869765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 1.7442 0.7306 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6566 -129.0296 -124.7687 -26.1574 -4.4522 -5.8730

JOB |

Energies

Energy Value Units
SCF Done: -1242.46857426 Eh
Zero-point correction 0.287686 Eh
Thermal correction to Energy 0.304581 Eh
Thermal correction to Enthalpy 0.305525 Eh
Thermal correction to Gibbs Free Energy 0.242918 Eh
Sum of electronic and zero-point Energies -1242.180888 Eh
Sum of electronic and thermal Energies -1242.163993 Eh
Sum of electronic and thermal Enthalpies -1242.163049 Eh
Sum of electronic and thermal Free Energies -1242.225657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2903 -1.5661 0.7545 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7517 -125.4890 -124.9135 -26.6878 5.3646 5.7297

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