GENERAL INFO

Title: 000028428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23072
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: -712.083609153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8880 0.2891 0.3261 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8661 -49.6741 -52.1733 -1.2456 0.9961 -0.4328

JOB |

Energies

Energy Value Units
SCF Done: -712.083632325 Eh
Zero-point correction 0.164862 Eh
Thermal correction to Energy 0.174088 Eh
Thermal correction to Enthalpy 0.175033 Eh
Thermal correction to Gibbs Free Energy 0.130612 Eh
Sum of electronic and zero-point Energies -711.918770 Eh
Sum of electronic and thermal Energies -711.909544 Eh
Sum of electronic and thermal Enthalpies -711.908600 Eh
Sum of electronic and thermal Free Energies -711.953021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9121 0.1548 -0.1612 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6066 -49.5266 -52.3505 0.6953 1.3794 0.2710

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