GENERAL INFO

Title: 000235647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O2
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: -1836.17433137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 1.1714 -0.0050 1.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8612 -147.3983 -150.9985 0.0200 9.3076 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1836.17431886 Eh
Zero-point correction 0.296245 Eh
Thermal correction to Energy 0.318103 Eh
Thermal correction to Enthalpy 0.319048 Eh
Thermal correction to Gibbs Free Energy 0.238948 Eh
Sum of electronic and zero-point Energies -1835.878074 Eh
Sum of electronic and thermal Energies -1835.856215 Eh
Sum of electronic and thermal Enthalpies -1835.855271 Eh
Sum of electronic and thermal Free Energies -1835.935371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.1713 -0.0034 1.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1043 -148.2895 -151.7566 0.0148 9.5145 0.0002

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