GENERAL INFO

Title: 000089854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57761
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: -788.199956359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0337 -3.9865 -0.4325 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1512 -63.9011 -60.7149 0.1147 7.1467 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -788.199970686 Eh
Zero-point correction 0.176278 Eh
Thermal correction to Energy 0.187282 Eh
Thermal correction to Enthalpy 0.188226 Eh
Thermal correction to Gibbs Free Energy 0.137415 Eh
Sum of electronic and zero-point Energies -788.023693 Eh
Sum of electronic and thermal Energies -788.012689 Eh
Sum of electronic and thermal Enthalpies -788.011744 Eh
Sum of electronic and thermal Free Energies -788.062556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7388 4.2110 -0.2185 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9372 -63.1337 -60.6555 3.3785 -6.9938 1.1070

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