GENERAL INFO

Title: 000045364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1708.03822884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3171 0.2442 2.8321 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4629 -133.6971 -134.5820 10.4120 -1.8954 -10.2281

JOB |

Energies

Energy Value Units
SCF Done: -1708.03821650 Eh
Zero-point correction 0.317153 Eh
Thermal correction to Energy 0.337670 Eh
Thermal correction to Enthalpy 0.338614 Eh
Thermal correction to Gibbs Free Energy 0.264228 Eh
Sum of electronic and zero-point Energies -1707.721063 Eh
Sum of electronic and thermal Energies -1707.700547 Eh
Sum of electronic and thermal Enthalpies -1707.699603 Eh
Sum of electronic and thermal Free Energies -1707.773988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 -0.6594 2.7954 4.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4659 -134.5174 -131.9526 9.8542 1.4585 10.0194

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