GENERAL INFO

Title: 000092738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -712.089160315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7710 0.6678 -0.2167 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8577 -52.0402 -50.6801 -3.3910 2.1873 1.8029

JOB |

Energies

Energy Value Units
SCF Done: -712.089201902 Eh
Zero-point correction 0.164551 Eh
Thermal correction to Energy 0.173975 Eh
Thermal correction to Enthalpy 0.174920 Eh
Thermal correction to Gibbs Free Energy 0.129863 Eh
Sum of electronic and zero-point Energies -711.924651 Eh
Sum of electronic and thermal Energies -711.915227 Eh
Sum of electronic and thermal Enthalpies -711.914282 Eh
Sum of electronic and thermal Free Energies -711.959339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8154 0.3654 0.3318 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4264 -51.9210 -50.1955 -2.8297 -1.7184 -1.3635

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