GENERAL INFO

Title: 000208769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 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: -1151.50407342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0462 1.9502 0.5540 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4879 -113.9751 -113.8091 2.5777 -8.0233 0.1221

JOB |

Energies

Energy Value Units
SCF Done: -1151.50405470 Eh
Zero-point correction 0.305677 Eh
Thermal correction to Energy 0.323915 Eh
Thermal correction to Enthalpy 0.324859 Eh
Thermal correction to Gibbs Free Energy 0.257123 Eh
Sum of electronic and zero-point Energies -1151.198378 Eh
Sum of electronic and thermal Energies -1151.180140 Eh
Sum of electronic and thermal Enthalpies -1151.179195 Eh
Sum of electronic and thermal Free Energies -1151.246932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9474 1.6195 -1.5076 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1800 -113.7599 -113.4928 -6.6931 -4.6390 0.6290

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