GENERAL INFO

Title: 000016340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 2 N 2
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: -1805.94358209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -0.0140 0.0066 0.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6040 -161.5928 -159.3050 0.2545 25.8814 -0.0202

JOB |

Energies

Energy Value Units
SCF Done: -1805.94359000 Eh
Zero-point correction 0.415439 Eh
Thermal correction to Energy 0.440755 Eh
Thermal correction to Enthalpy 0.441699 Eh
Thermal correction to Gibbs Free Energy 0.353532 Eh
Sum of electronic and zero-point Energies -1805.528151 Eh
Sum of electronic and thermal Energies -1805.502835 Eh
Sum of electronic and thermal Enthalpies -1805.501891 Eh
Sum of electronic and thermal Free Energies -1805.590058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 -0.0071 0.0141 0.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4652 -155.4495 -161.5916 25.0381 -0.0387 -0.0172

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