GENERAL INFO

Title: 000132874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 1 O 3
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: -953.538811416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9123 4.5567 1.4457 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1128 -149.3070 -143.1930 13.5439 -6.5966 0.4882

JOB |

Energies

Energy Value Units
SCF Done: -953.538668806 Eh
Zero-point correction 0.358424 Eh
Thermal correction to Energy 0.380547 Eh
Thermal correction to Enthalpy 0.381491 Eh
Thermal correction to Gibbs Free Energy 0.303547 Eh
Sum of electronic and zero-point Energies -953.180245 Eh
Sum of electronic and thermal Energies -953.158122 Eh
Sum of electronic and thermal Enthalpies -953.157178 Eh
Sum of electronic and thermal Free Energies -953.235122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8126 -4.5730 -1.5206 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5787 -142.5053 -145.9490 5.9989 14.1195 -3.5331

Report data Creative Commons License
This HTML file Creative Commons License