GENERAL INFO

Title: 000177937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -903.550138566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8213 2.7940 0.9966 3.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5555 -81.4495 -83.8558 3.5545 -1.3304 -4.1399

JOB |

Energies

Energy Value Units
SCF Done: -903.550069232 Eh
Zero-point correction 0.215845 Eh
Thermal correction to Energy 0.228847 Eh
Thermal correction to Enthalpy 0.229791 Eh
Thermal correction to Gibbs Free Energy 0.175702 Eh
Sum of electronic and zero-point Energies -903.334224 Eh
Sum of electronic and thermal Energies -903.321222 Eh
Sum of electronic and thermal Enthalpies -903.320278 Eh
Sum of electronic and thermal Free Energies -903.374368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3520 2.4927 0.6135 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6526 -79.1474 -82.9651 4.4695 -0.6266 -4.1191

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