GENERAL INFO

Title: 000092684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 O 3
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: -1831.47638086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 -1.1341 0.0214 1.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8955 -126.5758 -140.0819 -0.1601 2.9981 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1831.47638482 Eh
Zero-point correction 0.217162 Eh
Thermal correction to Energy 0.236414 Eh
Thermal correction to Enthalpy 0.237358 Eh
Thermal correction to Gibbs Free Energy 0.166598 Eh
Sum of electronic and zero-point Energies -1831.259223 Eh
Sum of electronic and thermal Energies -1831.239971 Eh
Sum of electronic and thermal Enthalpies -1831.239027 Eh
Sum of electronic and thermal Free Energies -1831.309786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -1.1341 0.0217 1.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9782 -125.8280 -139.9992 -0.1626 2.0490 0.0156

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