GENERAL INFO

Title: 000074930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1688.18879492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5228 1.8210 -2.0469 3.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9153 -132.0770 -136.5192 3.1683 8.4487 -1.7098

JOB |

Energies

Energy Value Units
SCF Done: -1688.18885423 Eh
Zero-point correction 0.332137 Eh
Thermal correction to Energy 0.352891 Eh
Thermal correction to Enthalpy 0.353835 Eh
Thermal correction to Gibbs Free Energy 0.277638 Eh
Sum of electronic and zero-point Energies -1687.856717 Eh
Sum of electronic and thermal Energies -1687.835964 Eh
Sum of electronic and thermal Enthalpies -1687.835019 Eh
Sum of electronic and thermal Free Energies -1687.911216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 2.4005 0.8966 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1250 -130.2872 -136.6681 1.1747 7.9770 0.3839

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