GENERAL INFO

Title: 000065002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 3 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: -1852.16485284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4982 1.3691 -1.4518 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9669 -151.5582 -159.1119 -0.4080 7.0167 -1.9604

JOB |

Energies

Energy Value Units
SCF Done: -1852.16486710 Eh
Zero-point correction 0.282822 Eh
Thermal correction to Energy 0.304784 Eh
Thermal correction to Enthalpy 0.305728 Eh
Thermal correction to Gibbs Free Energy 0.228054 Eh
Sum of electronic and zero-point Energies -1851.882045 Eh
Sum of electronic and thermal Energies -1851.860083 Eh
Sum of electronic and thermal Enthalpies -1851.859139 Eh
Sum of electronic and thermal Free Energies -1851.936814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5367 -1.4467 1.3022 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4580 -158.9361 -151.6005 -8.2631 -1.1374 -1.4415

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