GENERAL INFO

Title: 000055713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Br 1 Cl 1 N 3 O 5
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: -1938.97542757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6660 2.4730 3.5838 8.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8020 -182.1420 -226.6798 20.4622 -15.8471 -5.4727

JOB |

Energies

Energy Value Units
SCF Done: -1938.97537598 Eh
Zero-point correction 0.405638 Eh
Thermal correction to Energy 0.438285 Eh
Thermal correction to Enthalpy 0.439229 Eh
Thermal correction to Gibbs Free Energy 0.335561 Eh
Sum of electronic and zero-point Energies -1938.569738 Eh
Sum of electronic and thermal Energies -1938.537091 Eh
Sum of electronic and thermal Enthalpies -1938.536147 Eh
Sum of electronic and thermal Free Energies -1938.639815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8957 1.2387 -3.7204 8.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7934 -177.6161 -222.8424 -9.2744 -19.8874 14.7319

Report data Creative Commons License
This HTML file Creative Commons License