GENERAL INFO

Title: 000045087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Cl 4 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2689.69714321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.1778 -2.8234 1.6566 24.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
77.7373 -149.9811 -160.7683 13.7316 -3.2659 -1.9515

JOB |

Energies

Energy Value Units
SCF Done: -2689.69701052 Eh
Zero-point correction 0.462450 Eh
Thermal correction to Energy 0.491184 Eh
Thermal correction to Enthalpy 0.492128 Eh
Thermal correction to Gibbs Free Energy 0.398761 Eh
Sum of electronic and zero-point Energies -2689.234561 Eh
Sum of electronic and thermal Energies -2689.205827 Eh
Sum of electronic and thermal Enthalpies -2689.204883 Eh
Sum of electronic and thermal Free Energies -2689.298249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.9645 -2.5874 2.0604 31.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
117.1829 -151.3621 -159.8572 9.1917 -3.3224 -3.5877

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