GENERAL INFO

Title: 000244907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2N2
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: -1769.09034786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2698 1.0931 1.2012 2.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8183 -154.3542 -167.4055 0.9530 1.8038 -4.9461

JOB |

Energies

Energy Value Units
SCF Done: -1769.09041571 Eh
Zero-point correction 0.434343 Eh
Thermal correction to Energy 0.458730 Eh
Thermal correction to Enthalpy 0.459674 Eh
Thermal correction to Gibbs Free Energy 0.377156 Eh
Sum of electronic and zero-point Energies -1768.656072 Eh
Sum of electronic and thermal Energies -1768.631686 Eh
Sum of electronic and thermal Enthalpies -1768.630741 Eh
Sum of electronic and thermal Free Energies -1768.713260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 -1.5226 -0.3669 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2473 -168.3283 -153.1954 2.5625 0.2669 2.6478

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