GENERAL INFO

Title: 000068871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 1 O 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: -1706.85459609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1741 -0.8581 -1.4172 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6959 -122.0953 -137.1818 -12.4940 -8.8566 -4.7553

JOB |

Energies

Energy Value Units
SCF Done: -1706.85458852 Eh
Zero-point correction 0.296893 Eh
Thermal correction to Energy 0.316512 Eh
Thermal correction to Enthalpy 0.317456 Eh
Thermal correction to Gibbs Free Energy 0.247368 Eh
Sum of electronic and zero-point Energies -1706.557696 Eh
Sum of electronic and thermal Energies -1706.538076 Eh
Sum of electronic and thermal Enthalpies -1706.537132 Eh
Sum of electronic and thermal Free Energies -1706.607220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 0.7671 -1.2924 2.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3131 -120.5012 -135.5466 -9.8556 7.0931 5.0358

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