GENERAL INFO

Title: 000282507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17BrN2O
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: -778.918417505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1489 -1.4674 -0.6317 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3684 -130.4838 -126.7204 0.5283 -1.1795 1.1878

JOB |

Energies

Energy Value Units
SCF Done: -778.918392412 Eh
Zero-point correction 0.289839 Eh
Thermal correction to Energy 0.308272 Eh
Thermal correction to Enthalpy 0.309216 Eh
Thermal correction to Gibbs Free Energy 0.239394 Eh
Sum of electronic and zero-point Energies -778.628553 Eh
Sum of electronic and thermal Energies -778.610120 Eh
Sum of electronic and thermal Enthalpies -778.609176 Eh
Sum of electronic and thermal Free Energies -778.678999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5771 -0.9340 0.7159 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7421 -127.5517 -126.6018 -11.3214 -0.4582 -0.3057

Report data Creative Commons License
This HTML file Creative Commons License