GENERAL INFO

Title: 000148580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 N 2
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: -843.458444155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8549 3.4746 0.0883 3.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9187 -70.5445 -66.7923 0.6074 -2.4608 -0.6243

JOB |

Energies

Energy Value Units
SCF Done: -843.458428898 Eh
Zero-point correction 0.191720 Eh
Thermal correction to Energy 0.204215 Eh
Thermal correction to Enthalpy 0.205159 Eh
Thermal correction to Gibbs Free Energy 0.150170 Eh
Sum of electronic and zero-point Energies -843.266709 Eh
Sum of electronic and thermal Energies -843.254214 Eh
Sum of electronic and thermal Enthalpies -843.253270 Eh
Sum of electronic and thermal Free Energies -843.308259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0831 3.7770 -0.2851 3.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0756 -71.0153 -66.8452 7.3096 -1.9956 1.3180

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