GENERAL INFO

Title: 000285449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15ClN4O
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: -1638.10323390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8932 -5.2798 -0.7354 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8796 -178.1527 -170.9797 -18.9653 2.2309 -4.6342

JOB |

Energies

Energy Value Units
SCF Done: -1638.10325360 Eh
Zero-point correction 0.323245 Eh
Thermal correction to Energy 0.346028 Eh
Thermal correction to Enthalpy 0.346972 Eh
Thermal correction to Gibbs Free Energy 0.267960 Eh
Sum of electronic and zero-point Energies -1637.780009 Eh
Sum of electronic and thermal Energies -1637.757226 Eh
Sum of electronic and thermal Enthalpies -1637.756282 Eh
Sum of electronic and thermal Free Energies -1637.835293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9095 -5.3122 0.1965 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3151 -176.4181 -170.5236 17.6264 2.9511 3.1838

Report data Creative Commons License
This HTML file Creative Commons License