GENERAL INFO

Title: 000287874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18Cl2N2O2
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: -2179.78673059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 0.3195 -0.7224 1.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1284 -221.6871 -195.5647 -9.4223 -2.5186 5.5333

JOB |

Energies

Energy Value Units
SCF Done: -2179.78671507 Eh
Zero-point correction 0.368964 Eh
Thermal correction to Energy 0.395663 Eh
Thermal correction to Enthalpy 0.396607 Eh
Thermal correction to Gibbs Free Energy 0.306193 Eh
Sum of electronic and zero-point Energies -2179.417751 Eh
Sum of electronic and thermal Energies -2179.391053 Eh
Sum of electronic and thermal Enthalpies -2179.390108 Eh
Sum of electronic and thermal Free Energies -2179.480522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9276 -0.3319 -0.7025 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0759 -222.1021 -195.1181 -9.4761 2.8788 -4.2499

Report data Creative Commons License
This HTML file Creative Commons License