GENERAL INFO

Title: 000057848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1
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: -1441.44524632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3206 1.2523 1.5249 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9480 -123.0208 -98.8870 -3.1014 4.1553 -1.8750

JOB |

Energies

Energy Value Units
SCF Done: -1441.44523987 Eh
Zero-point correction 0.264082 Eh
Thermal correction to Energy 0.280450 Eh
Thermal correction to Enthalpy 0.281394 Eh
Thermal correction to Gibbs Free Energy 0.216767 Eh
Sum of electronic and zero-point Energies -1441.181158 Eh
Sum of electronic and thermal Energies -1441.164790 Eh
Sum of electronic and thermal Enthalpies -1441.163846 Eh
Sum of electronic and thermal Free Energies -1441.228473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2312 -1.9047 0.8190 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9414 -120.8703 -97.7943 -5.5332 -2.0170 -2.4940

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