GENERAL INFO

Title: 000212168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O2
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: -1757.56686469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 4.6997 2.8533 5.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2486 -136.4193 -138.0140 -0.6972 11.5242 3.5919

JOB |

Energies

Energy Value Units
SCF Done: -1757.56684519 Eh
Zero-point correction 0.236065 Eh
Thermal correction to Energy 0.255216 Eh
Thermal correction to Enthalpy 0.256160 Eh
Thermal correction to Gibbs Free Energy 0.185576 Eh
Sum of electronic and zero-point Energies -1757.330781 Eh
Sum of electronic and thermal Energies -1757.311629 Eh
Sum of electronic and thermal Enthalpies -1757.310685 Eh
Sum of electronic and thermal Free Energies -1757.381270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4603 4.3829 3.3498 5.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2295 -137.7146 -137.7769 -4.4410 9.1632 3.3051

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