GENERAL INFO

Title: 000003963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 2 O 2
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: -1836.15619930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4059 5.4765 -2.5448 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1229 -154.2856 -144.6114 7.5510 2.9576 3.5387

JOB |

Energies

Energy Value Units
SCF Done: -1836.15621547 Eh
Zero-point correction 0.293199 Eh
Thermal correction to Energy 0.315862 Eh
Thermal correction to Enthalpy 0.316806 Eh
Thermal correction to Gibbs Free Energy 0.239134 Eh
Sum of electronic and zero-point Energies -1835.863017 Eh
Sum of electronic and thermal Energies -1835.840353 Eh
Sum of electronic and thermal Enthalpies -1835.839409 Eh
Sum of electronic and thermal Free Energies -1835.917081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1136 4.4078 2.4298 6.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3118 -154.5951 -144.6760 7.9593 2.3551 -1.7231

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