GENERAL INFO

Title: 000209767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 Cl 1 N 2 O 3
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: -1758.71214257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 4.3778 -2.2570 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9138 -185.9449 -180.9115 0.9308 -18.9689 -4.4840

JOB |

Energies

Energy Value Units
SCF Done: -1758.71206284 Eh
Zero-point correction 0.397037 Eh
Thermal correction to Energy 0.425021 Eh
Thermal correction to Enthalpy 0.425965 Eh
Thermal correction to Gibbs Free Energy 0.332239 Eh
Sum of electronic and zero-point Energies -1758.315026 Eh
Sum of electronic and thermal Energies -1758.287042 Eh
Sum of electronic and thermal Enthalpies -1758.286098 Eh
Sum of electronic and thermal Free Energies -1758.379824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 3.1705 -3.7636 4.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8492 -190.1914 -186.3316 0.3675 -11.0106 -3.0494

Report data Creative Commons License
This HTML file Creative Commons License