GENERAL INFO

Title: 000020650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13692
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: -712.085564306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9336 -1.1822 0.2615 3.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8383 -50.5377 -51.9900 3.3064 0.9926 -0.3727

JOB |

Energies

Energy Value Units
SCF Done: -712.085594339 Eh
Zero-point correction 0.165116 Eh
Thermal correction to Energy 0.174549 Eh
Thermal correction to Enthalpy 0.175493 Eh
Thermal correction to Gibbs Free Energy 0.129722 Eh
Sum of electronic and zero-point Energies -711.920479 Eh
Sum of electronic and thermal Energies -711.911045 Eh
Sum of electronic and thermal Enthalpies -711.910101 Eh
Sum of electronic and thermal Free Energies -711.955872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1101 0.6286 -0.0686 3.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0331 -49.6175 -52.0169 -0.6510 -1.3208 0.3485

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