GENERAL INFO

Title: 000203426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -788.217049879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8650 -0.0002 0.0645 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8356 -58.9603 -59.6309 0.0019 3.7610 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -788.217015831 Eh
Zero-point correction 0.182052 Eh
Thermal correction to Energy 0.189896 Eh
Thermal correction to Enthalpy 0.190841 Eh
Thermal correction to Gibbs Free Energy 0.149455 Eh
Sum of electronic and zero-point Energies -788.034963 Eh
Sum of electronic and thermal Energies -788.027119 Eh
Sum of electronic and thermal Enthalpies -788.026175 Eh
Sum of electronic and thermal Free Energies -788.067561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 0.0000 -0.1557 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7633 -58.9604 -59.3180 0.0000 2.9209 0.0000

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