GENERAL INFO

Title: 000243527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147619
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: -750.123792122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 0.7765 -1.4878 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2290 -57.2423 -58.4959 -4.2654 0.7250 -2.3427

JOB |

Energies

Energy Value Units
SCF Done: -750.123820423 Eh
Zero-point correction 0.169116 Eh
Thermal correction to Energy 0.179429 Eh
Thermal correction to Enthalpy 0.180373 Eh
Thermal correction to Gibbs Free Energy 0.132370 Eh
Sum of electronic and zero-point Energies -749.954705 Eh
Sum of electronic and thermal Energies -749.944392 Eh
Sum of electronic and thermal Enthalpies -749.943447 Eh
Sum of electronic and thermal Free Energies -749.991450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1172 1.2106 1.0207 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3926 -54.6224 -60.0808 3.7050 -1.0765 1.4846

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