GENERAL INFO

Title: 000030466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 2 N 7
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: -2040.76902347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7645 6.4862 0.3761 6.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5773 -172.9187 -185.2808 -16.1331 1.9493 -2.0647

JOB |

Energies

Energy Value Units
SCF Done: -2040.76898238 Eh
Zero-point correction 0.424146 Eh
Thermal correction to Energy 0.452113 Eh
Thermal correction to Enthalpy 0.453058 Eh
Thermal correction to Gibbs Free Energy 0.362406 Eh
Sum of electronic and zero-point Energies -2040.344837 Eh
Sum of electronic and thermal Energies -2040.316869 Eh
Sum of electronic and thermal Enthalpies -2040.315925 Eh
Sum of electronic and thermal Free Energies -2040.406576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6871 6.3191 0.1414 6.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5549 -161.9591 -184.7833 21.1057 -4.3651 -2.4014

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