GENERAL INFO

Title: 000212140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N2O3
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: -1873.14512998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2669 3.7051 -2.3540 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1883 -146.0269 -165.4940 -6.5894 -6.6242 -1.4979

JOB |

Energies

Energy Value Units
SCF Done: -1873.14511807 Eh
Zero-point correction 0.291057 Eh
Thermal correction to Energy 0.313475 Eh
Thermal correction to Enthalpy 0.314419 Eh
Thermal correction to Gibbs Free Energy 0.235886 Eh
Sum of electronic and zero-point Energies -1872.854061 Eh
Sum of electronic and thermal Energies -1872.831643 Eh
Sum of electronic and thermal Enthalpies -1872.830699 Eh
Sum of electronic and thermal Free Energies -1872.909232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6487 3.0270 -2.5905 6.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4621 -163.9173 -147.5276 -1.9935 -3.9363 -6.2734

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