GENERAL INFO

Title: 000113777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -827.451360478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7983 0.0651 0.5859 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4765 -70.5079 -66.0753 -2.1202 1.3185 -1.2214

JOB |

Energies

Energy Value Units
SCF Done: -827.451356638 Eh
Zero-point correction 0.210201 Eh
Thermal correction to Energy 0.219345 Eh
Thermal correction to Enthalpy 0.220290 Eh
Thermal correction to Gibbs Free Energy 0.175426 Eh
Sum of electronic and zero-point Energies -827.241156 Eh
Sum of electronic and thermal Energies -827.232011 Eh
Sum of electronic and thermal Enthalpies -827.231067 Eh
Sum of electronic and thermal Free Energies -827.275931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8143 -0.0788 0.4997 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6017 -69.5788 -66.7586 -1.8706 -0.2449 2.1559

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