GENERAL INFO

Title: 000233573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrN2O2
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: -507.996379451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3052 -0.2061 2.2807 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2311 -74.8938 -86.1603 1.9116 -3.9510 1.3990

JOB |

Energies

Energy Value Units
SCF Done: -507.996339338 Eh
Zero-point correction 0.173224 Eh
Thermal correction to Energy 0.186060 Eh
Thermal correction to Enthalpy 0.187005 Eh
Thermal correction to Gibbs Free Energy 0.131189 Eh
Sum of electronic and zero-point Energies -507.823115 Eh
Sum of electronic and thermal Energies -507.810279 Eh
Sum of electronic and thermal Enthalpies -507.809335 Eh
Sum of electronic and thermal Free Energies -507.865150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3085 2.2642 0.3400 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5972 -84.5895 -75.2732 1.0929 -0.2599 -1.6037

Report data Creative Commons License
This HTML file Creative Commons License