GENERAL INFO

Title: 000202693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -790.588976775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5963 1.6516 -0.4984 3.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5937 -65.2330 -64.6930 -6.2525 0.1106 -0.4061

JOB |

Energies

Energy Value Units
SCF Done: -790.588936559 Eh
Zero-point correction 0.220726 Eh
Thermal correction to Energy 0.233018 Eh
Thermal correction to Enthalpy 0.233963 Eh
Thermal correction to Gibbs Free Energy 0.179979 Eh
Sum of electronic and zero-point Energies -790.368211 Eh
Sum of electronic and thermal Energies -790.355918 Eh
Sum of electronic and thermal Enthalpies -790.354974 Eh
Sum of electronic and thermal Free Energies -790.408957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9204 1.0417 0.3227 3.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7023 -62.7226 -64.7866 2.8662 -0.7251 0.4317

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