GENERAL INFO

Title: 000143261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 N 2
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: -804.212199283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3871 -1.2751 -3.7285 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2978 -61.4299 -66.6842 4.3324 0.2577 1.9645

JOB |

Energies

Energy Value Units
SCF Done: -804.212183863 Eh
Zero-point correction 0.162789 Eh
Thermal correction to Energy 0.172875 Eh
Thermal correction to Enthalpy 0.173819 Eh
Thermal correction to Gibbs Free Energy 0.128015 Eh
Sum of electronic and zero-point Energies -804.049395 Eh
Sum of electronic and thermal Energies -804.039309 Eh
Sum of electronic and thermal Enthalpies -804.038365 Eh
Sum of electronic and thermal Free Energies -804.084169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5935 -1.3207 -3.6288 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8274 -59.5129 -67.4953 3.7399 -1.0162 1.9694

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