GENERAL INFO

Title: 000262514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32Cl2N2
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: -1809.54466782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 -0.3271 -1.5202 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6384 -172.4595 -149.6530 -3.4403 2.3421 8.0970

JOB |

Energies

Energy Value Units
SCF Done: -1809.54453318 Eh
Zero-point correction 0.479187 Eh
Thermal correction to Energy 0.507613 Eh
Thermal correction to Enthalpy 0.508557 Eh
Thermal correction to Gibbs Free Energy 0.414702 Eh
Sum of electronic and zero-point Energies -1809.065346 Eh
Sum of electronic and thermal Energies -1809.036921 Eh
Sum of electronic and thermal Enthalpies -1809.035976 Eh
Sum of electronic and thermal Free Energies -1809.129832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0721 0.3685 1.5191 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3899 -174.8131 -147.3540 3.3700 -1.5579 4.2581

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