GENERAL INFO

Title: 000148156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 Cl 2 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: -2089.59491680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0999 1.0497 -1.7228 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0657 -184.8785 -196.0574 7.7439 2.6000 13.4376

JOB |

Energies

Energy Value Units
SCF Done: -2089.59491353 Eh
Zero-point correction 0.469670 Eh
Thermal correction to Energy 0.498128 Eh
Thermal correction to Enthalpy 0.499072 Eh
Thermal correction to Gibbs Free Energy 0.404885 Eh
Sum of electronic and zero-point Energies -2089.125243 Eh
Sum of electronic and thermal Energies -2089.096786 Eh
Sum of electronic and thermal Enthalpies -2089.095842 Eh
Sum of electronic and thermal Free Energies -2089.190028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0585 1.0498 1.7955 3.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3831 -184.6394 -196.4806 -9.4157 0.5230 -13.3682

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