GENERAL INFO

Title: 000099484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 1 Cl 2 N 2
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: -1157.42577541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0190 4.0234 -0.0005 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8870 -66.9666 -69.4510 -3.5805 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1157.42576335 Eh
Zero-point correction 0.040632 Eh
Thermal correction to Energy 0.048269 Eh
Thermal correction to Enthalpy 0.049214 Eh
Thermal correction to Gibbs Free Energy 0.005928 Eh
Sum of electronic and zero-point Energies -1157.385131 Eh
Sum of electronic and thermal Energies -1157.377494 Eh
Sum of electronic and thermal Enthalpies -1157.376550 Eh
Sum of electronic and thermal Free Energies -1157.419836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 3.9984 0.0005 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7931 -67.3600 -69.4510 1.6146 0.0005 0.0005

Report data Creative Commons License
This HTML file Creative Commons License