GENERAL INFO

Title: 000160252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1457.49904090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8277 0.3414 -0.0084 3.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6955 -118.5380 -105.9564 3.7086 -0.1342 2.2219

JOB |

Energies

Energy Value Units
SCF Done: -1457.49905285 Eh
Zero-point correction 0.252511 Eh
Thermal correction to Energy 0.269411 Eh
Thermal correction to Enthalpy 0.270355 Eh
Thermal correction to Gibbs Free Energy 0.205792 Eh
Sum of electronic and zero-point Energies -1457.246542 Eh
Sum of electronic and thermal Energies -1457.229642 Eh
Sum of electronic and thermal Enthalpies -1457.228698 Eh
Sum of electronic and thermal Free Energies -1457.293261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7456 -0.8572 -0.0059 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6197 -116.8952 -105.9501 -7.5446 0.3285 2.1961

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