GENERAL INFO

Title: 000086138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 4
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: -1411.87610801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4832 -2.1519 -1.7517 3.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1063 -136.7634 -151.5400 11.3614 3.9845 -2.3840

JOB |

Energies

Energy Value Units
SCF Done: -1411.87610241 Eh
Zero-point correction 0.316656 Eh
Thermal correction to Energy 0.338159 Eh
Thermal correction to Enthalpy 0.339104 Eh
Thermal correction to Gibbs Free Energy 0.260774 Eh
Sum of electronic and zero-point Energies -1411.559446 Eh
Sum of electronic and thermal Energies -1411.537943 Eh
Sum of electronic and thermal Enthalpies -1411.536999 Eh
Sum of electronic and thermal Free Energies -1411.615329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4769 2.1747 -1.7287 3.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8844 -137.2762 -151.6485 13.5477 -3.8349 2.1407

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