GENERAL INFO

Title: 000269641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2
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: -996.926349659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7958 -0.5688 0.2501 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7267 -88.5282 -93.5343 -6.4947 0.7496 -0.7900

JOB |

Energies

Energy Value Units
SCF Done: -996.926382371 Eh
Zero-point correction 0.241697 Eh
Thermal correction to Energy 0.254636 Eh
Thermal correction to Enthalpy 0.255580 Eh
Thermal correction to Gibbs Free Energy 0.201158 Eh
Sum of electronic and zero-point Energies -996.684686 Eh
Sum of electronic and thermal Energies -996.671747 Eh
Sum of electronic and thermal Enthalpies -996.670803 Eh
Sum of electronic and thermal Free Energies -996.725224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7413 -0.7849 -0.2643 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3942 -87.8069 -93.4394 5.9016 1.1291 1.0610

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