GENERAL INFO

Title: 000172587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -978.890024072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2047 -0.7888 0.2128 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6313 -52.3384 -89.0778 2.6611 -1.4060 -2.7814

JOB |

Energies

Energy Value Units
SCF Done: -978.889989632 Eh
Zero-point correction 0.219974 Eh
Thermal correction to Energy 0.232788 Eh
Thermal correction to Enthalpy 0.233732 Eh
Thermal correction to Gibbs Free Energy 0.180779 Eh
Sum of electronic and zero-point Energies -978.670015 Eh
Sum of electronic and thermal Energies -978.657202 Eh
Sum of electronic and thermal Enthalpies -978.656258 Eh
Sum of electronic and thermal Free Energies -978.709211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5584 1.0489 -0.2477 5.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1242 -51.9847 -89.0874 -1.2977 0.9117 -2.9507

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