GENERAL INFO

Title: 000111614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 15 Cl 2 N 5 O 2
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: -2342.11695235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -4.6754 -0.1317 4.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9269 -216.7993 -222.0626 0.0014 0.0019 0.4544

JOB |

Energies

Energy Value Units
SCF Done: -2342.11695567 Eh
Zero-point correction 0.350326 Eh
Thermal correction to Energy 0.380317 Eh
Thermal correction to Enthalpy 0.381261 Eh
Thermal correction to Gibbs Free Energy 0.285332 Eh
Sum of electronic and zero-point Energies -2341.766630 Eh
Sum of electronic and thermal Energies -2341.736638 Eh
Sum of electronic and thermal Enthalpies -2341.735694 Eh
Sum of electronic and thermal Free Energies -2341.831624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6772 0.0072 4.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9270 -212.1585 -222.0840 0.0002 -0.0017 0.0517

Report data Creative Commons License
This HTML file Creative Commons License