GENERAL INFO

Title: 000129669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 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: -982.055076144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 0.0412 -0.9550 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2175 -85.1847 -96.2858 -0.0384 -2.7935 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -982.055097184 Eh
Zero-point correction 0.271123 Eh
Thermal correction to Energy 0.286454 Eh
Thermal correction to Enthalpy 0.287398 Eh
Thermal correction to Gibbs Free Energy 0.228198 Eh
Sum of electronic and zero-point Energies -981.783974 Eh
Sum of electronic and thermal Energies -981.768643 Eh
Sum of electronic and thermal Enthalpies -981.767699 Eh
Sum of electronic and thermal Free Energies -981.826900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7591 -0.0040 -0.8047 2.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3998 -85.1789 -96.5571 0.0356 3.6031 -0.0052

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