GENERAL INFO

Title: 000294343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrN2O2
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: -777.880407798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5818 -2.3559 0.3504 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5411 -117.7879 -114.7735 5.6359 -1.8627 2.2775

JOB |

Energies

Energy Value Units
SCF Done: -777.880444172 Eh
Zero-point correction 0.277793 Eh
Thermal correction to Energy 0.296562 Eh
Thermal correction to Enthalpy 0.297506 Eh
Thermal correction to Gibbs Free Energy 0.229642 Eh
Sum of electronic and zero-point Energies -777.602652 Eh
Sum of electronic and thermal Energies -777.583882 Eh
Sum of electronic and thermal Enthalpies -777.582938 Eh
Sum of electronic and thermal Free Energies -777.650802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6439 1.5354 -1.6551 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9450 -113.5859 -118.4686 -2.6201 5.1290 2.0504

Report data Creative Commons License
This HTML file Creative Commons License