GENERAL INFO

Title: 000094337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1133.09067069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1858 0.4594 -0.0067 7.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3924 -98.3778 -122.1079 -0.2726 -0.0160 -0.1366

JOB |

Energies

Energy Value Units
SCF Done: -1133.09067944 Eh
Zero-point correction 0.273059 Eh
Thermal correction to Energy 0.290273 Eh
Thermal correction to Enthalpy 0.291217 Eh
Thermal correction to Gibbs Free Energy 0.225968 Eh
Sum of electronic and zero-point Energies -1132.817621 Eh
Sum of electronic and thermal Energies -1132.800407 Eh
Sum of electronic and thermal Enthalpies -1132.799463 Eh
Sum of electronic and thermal Free Energies -1132.864711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1909 0.3687 0.0041 7.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4499 -98.3669 -122.1086 -0.0587 0.0118 0.0035

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