GENERAL INFO

Title: 000232810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2
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: -1725.04398582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0051 2.1928 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1269 -131.8290 -144.9539 -10.9614 -0.0290 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -1725.04397322 Eh
Zero-point correction 0.311883 Eh
Thermal correction to Energy 0.333636 Eh
Thermal correction to Enthalpy 0.334580 Eh
Thermal correction to Gibbs Free Energy 0.257593 Eh
Sum of electronic and zero-point Energies -1724.732090 Eh
Sum of electronic and thermal Energies -1724.710337 Eh
Sum of electronic and thermal Enthalpies -1724.709393 Eh
Sum of electronic and thermal Free Energies -1724.786380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0002 2.1927 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7629 -131.1938 -143.9433 -9.7031 0.0006 -0.0033

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