GENERAL INFO

Title: 000287908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O
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: -1643.18454447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 2.1988 3.7247 4.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4682 -130.4644 -124.5783 -4.5038 -7.0754 -2.3735

JOB |

Energies

Energy Value Units
SCF Done: -1643.18454633 Eh
Zero-point correction 0.205401 Eh
Thermal correction to Energy 0.222330 Eh
Thermal correction to Enthalpy 0.223274 Eh
Thermal correction to Gibbs Free Energy 0.157051 Eh
Sum of electronic and zero-point Energies -1642.979146 Eh
Sum of electronic and thermal Energies -1642.962216 Eh
Sum of electronic and thermal Enthalpies -1642.961272 Eh
Sum of electronic and thermal Free Energies -1643.027496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 4.3102 -0.2776 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2704 -126.9696 -127.2325 -11.1828 2.2284 3.1509

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