GENERAL INFO

Title: 000050181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 1 O 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: -837.959452031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 1.4184 -1.1835 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9543 -126.4432 -125.9364 -0.6179 -8.5041 0.3924

JOB |

Energies

Energy Value Units
SCF Done: -837.959373604 Eh
Zero-point correction 0.302660 Eh
Thermal correction to Energy 0.323069 Eh
Thermal correction to Enthalpy 0.324014 Eh
Thermal correction to Gibbs Free Energy 0.247046 Eh
Sum of electronic and zero-point Energies -837.656714 Eh
Sum of electronic and thermal Energies -837.636304 Eh
Sum of electronic and thermal Enthalpies -837.635360 Eh
Sum of electronic and thermal Free Energies -837.712328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 -1.0496 1.5665 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7036 -125.8747 -126.1572 4.8415 6.2072 1.6781

Report data Creative Commons License
This HTML file Creative Commons License