GENERAL INFO

Title: 000071319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1266.84638502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 -1.0509 -2.7364 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3774 -133.3483 -128.6993 -14.4630 -10.3550 4.0820

JOB |

Energies

Energy Value Units
SCF Done: -1266.84634173 Eh
Zero-point correction 0.345970 Eh
Thermal correction to Energy 0.366115 Eh
Thermal correction to Enthalpy 0.367059 Eh
Thermal correction to Gibbs Free Energy 0.295260 Eh
Sum of electronic and zero-point Energies -1266.500371 Eh
Sum of electronic and thermal Energies -1266.480227 Eh
Sum of electronic and thermal Enthalpies -1266.479283 Eh
Sum of electronic and thermal Free Energies -1266.551081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 1.4258 2.5189 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9034 -128.2148 -129.1910 15.7074 7.2431 6.5817

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