GENERAL INFO

Title: 000053079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Br 1 N 1 O 1
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: -727.203022404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1872 -2.2856 1.7517 2.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1144 -113.2898 -120.8051 -2.2014 1.1717 -4.5982

JOB |

Energies

Energy Value Units
SCF Done: -727.203010451 Eh
Zero-point correction 0.335700 Eh
Thermal correction to Energy 0.355930 Eh
Thermal correction to Enthalpy 0.356874 Eh
Thermal correction to Gibbs Free Energy 0.284941 Eh
Sum of electronic and zero-point Energies -726.867311 Eh
Sum of electronic and thermal Energies -726.847080 Eh
Sum of electronic and thermal Enthalpies -726.846136 Eh
Sum of electronic and thermal Free Energies -726.918070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2263 1.3574 2.5357 2.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3804 -116.8910 -117.9433 -2.1445 0.6501 5.7914

Report data Creative Commons License
This HTML file Creative Commons License