GENERAL INFO

Title: 000103674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -789.401469798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5119 0.6715 1.3907 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7496 -59.8469 -64.5420 -0.5993 -0.8194 0.5148

JOB |

Energies

Energy Value Units
SCF Done: -789.401442840 Eh
Zero-point correction 0.201420 Eh
Thermal correction to Energy 0.211175 Eh
Thermal correction to Enthalpy 0.212120 Eh
Thermal correction to Gibbs Free Energy 0.166123 Eh
Sum of electronic and zero-point Energies -789.200023 Eh
Sum of electronic and thermal Energies -789.190268 Eh
Sum of electronic and thermal Enthalpies -789.189323 Eh
Sum of electronic and thermal Free Energies -789.235320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5489 -0.7306 1.2902 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7754 -59.9325 -64.4721 -0.6853 -0.0169 -0.4960

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