GENERAL INFO

Title: 000124296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 Cl 1 N 2 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: -1306.91550685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9576 4.3339 -2.7680 8.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8150 -119.6344 -125.3517 11.7680 -8.1859 -7.3691

JOB |

Energies

Energy Value Units
SCF Done: -1306.91539926 Eh
Zero-point correction 0.193654 Eh
Thermal correction to Energy 0.211878 Eh
Thermal correction to Enthalpy 0.212822 Eh
Thermal correction to Gibbs Free Energy 0.144176 Eh
Sum of electronic and zero-point Energies -1306.721745 Eh
Sum of electronic and thermal Energies -1306.703522 Eh
Sum of electronic and thermal Enthalpies -1306.702578 Eh
Sum of electronic and thermal Free Energies -1306.771224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8560 5.7139 2.8114 8.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0009 -116.3527 -127.4529 -12.0528 -5.3471 6.4262

Report data Creative Commons License
This HTML file Creative Commons License