GENERAL INFO

Title: 000299767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN
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: -825.073870633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 0.9887 -0.8537 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8451 -69.7220 -66.9880 -1.3434 -2.5297 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -825.073864412 Eh
Zero-point correction 0.161210 Eh
Thermal correction to Energy 0.171101 Eh
Thermal correction to Enthalpy 0.172045 Eh
Thermal correction to Gibbs Free Energy 0.125881 Eh
Sum of electronic and zero-point Energies -824.912654 Eh
Sum of electronic and thermal Energies -824.902763 Eh
Sum of electronic and thermal Enthalpies -824.901819 Eh
Sum of electronic and thermal Free Energies -824.947984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 -1.1645 -0.5019 1.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0503 -68.3636 -67.5488 -1.1958 2.7450 1.2466

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