GENERAL INFO

Title: 000060710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Cl 1 N 3 O 4
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: -1848.57779763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1652 0.0758 -0.0541 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8159 -179.9132 -205.6224 25.6565 10.3370 -2.7873

JOB |

Energies

Energy Value Units
SCF Done: -1848.57771390 Eh
Zero-point correction 0.367820 Eh
Thermal correction to Energy 0.394654 Eh
Thermal correction to Enthalpy 0.395598 Eh
Thermal correction to Gibbs Free Energy 0.307285 Eh
Sum of electronic and zero-point Energies -1848.209894 Eh
Sum of electronic and thermal Energies -1848.183060 Eh
Sum of electronic and thermal Enthalpies -1848.182116 Eh
Sum of electronic and thermal Free Energies -1848.270429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1616 0.1058 0.1077 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8065 -184.0070 -206.5984 -25.9074 -12.0889 -2.4285

Report data Creative Commons License
This HTML file Creative Commons License