GENERAL INFO

Title: 000287931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12ClN
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: -750.117762399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6847 -0.1376 -0.7875 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8229 -55.7077 -56.5832 1.2657 0.9385 0.2342

JOB |

Energies

Energy Value Units
SCF Done: -750.117776695 Eh
Zero-point correction 0.168755 Eh
Thermal correction to Energy 0.179198 Eh
Thermal correction to Enthalpy 0.180143 Eh
Thermal correction to Gibbs Free Energy 0.132406 Eh
Sum of electronic and zero-point Energies -749.949022 Eh
Sum of electronic and thermal Energies -749.938578 Eh
Sum of electronic and thermal Enthalpies -749.937634 Eh
Sum of electronic and thermal Free Energies -749.985371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6745 -0.1936 -0.8104 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8180 -55.7035 -56.5739 1.3280 1.0753 0.1358

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