GENERAL INFO

Title: 000102469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -828.657485597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0320 0.0227 0.4984 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6316 -67.6745 -69.7207 0.6564 3.9692 -0.6515

JOB |

Energies

Energy Value Units
SCF Done: -828.657441679 Eh
Zero-point correction 0.229598 Eh
Thermal correction to Energy 0.240644 Eh
Thermal correction to Enthalpy 0.241588 Eh
Thermal correction to Gibbs Free Energy 0.191979 Eh
Sum of electronic and zero-point Energies -828.427844 Eh
Sum of electronic and thermal Energies -828.416798 Eh
Sum of electronic and thermal Enthalpies -828.415853 Eh
Sum of electronic and thermal Free Energies -828.465462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0415 0.3264 0.2895 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3544 -68.0388 -69.1237 -1.9775 -2.7770 -0.9720

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