GENERAL INFO

Title: 000227771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl2N
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: -1171.46858836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2093 0.3114 -1.9946 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1278 -67.6100 -62.0073 -1.3344 -4.0705 0.1417

JOB |

Energies

Energy Value Units
SCF Done: -1171.46861070 Eh
Zero-point correction 0.155904 Eh
Thermal correction to Energy 0.166348 Eh
Thermal correction to Enthalpy 0.167292 Eh
Thermal correction to Gibbs Free Energy 0.118401 Eh
Sum of electronic and zero-point Energies -1171.312707 Eh
Sum of electronic and thermal Energies -1171.302262 Eh
Sum of electronic and thermal Enthalpies -1171.301318 Eh
Sum of electronic and thermal Free Energies -1171.350210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4815 -0.5711 1.3885 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5085 -67.4211 -60.8439 0.6666 2.5751 -1.3851

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