GENERAL INFO

Title: 000274605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClN3O2
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: -1542.48844059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9187 -2.1152 4.6876 6.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8676 -140.3051 -165.8419 18.3264 -17.6630 2.3433

JOB |

Energies

Energy Value Units
SCF Done: -1542.48844205 Eh
Zero-point correction 0.269678 Eh
Thermal correction to Energy 0.290544 Eh
Thermal correction to Enthalpy 0.291489 Eh
Thermal correction to Gibbs Free Energy 0.216723 Eh
Sum of electronic and zero-point Energies -1542.218764 Eh
Sum of electronic and thermal Energies -1542.197898 Eh
Sum of electronic and thermal Enthalpies -1542.196954 Eh
Sum of electronic and thermal Free Energies -1542.271719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0155 -2.3023 -4.5145 6.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5568 -142.6623 -162.2074 -18.0838 -15.1913 -2.0112

Report data Creative Commons License
This HTML file Creative Commons License