GENERAL INFO

Title: 000224516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2N4O
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: -1983.29542773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 6.6066 -2.2561 7.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2758 -171.4965 -161.5423 -14.5321 21.8406 6.2190

JOB |

Energies

Energy Value Units
SCF Done: -1983.29546225 Eh
Zero-point correction 0.295843 Eh
Thermal correction to Energy 0.318502 Eh
Thermal correction to Enthalpy 0.319446 Eh
Thermal correction to Gibbs Free Energy 0.239544 Eh
Sum of electronic and zero-point Energies -1982.999619 Eh
Sum of electronic and thermal Energies -1982.976961 Eh
Sum of electronic and thermal Enthalpies -1982.976016 Eh
Sum of electronic and thermal Free Energies -1983.055918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0616 6.7817 -1.5724 7.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8289 -171.4619 -160.6649 -15.9548 20.7263 4.8240

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