GENERAL INFO

Title: 000003703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 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: -1592.47827092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2571 1.3585 1.9775 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0197 -118.7485 -121.3082 1.0692 -9.6718 1.6507

JOB |

Energies

Energy Value Units
SCF Done: -1592.47828047 Eh
Zero-point correction 0.265596 Eh
Thermal correction to Energy 0.282817 Eh
Thermal correction to Enthalpy 0.283761 Eh
Thermal correction to Gibbs Free Energy 0.218656 Eh
Sum of electronic and zero-point Energies -1592.212684 Eh
Sum of electronic and thermal Energies -1592.195464 Eh
Sum of electronic and thermal Enthalpies -1592.194520 Eh
Sum of electronic and thermal Free Energies -1592.259625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4528 -1.5812 -1.5280 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1471 -118.1659 -120.7197 -1.4188 7.6772 1.9096

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