GENERAL INFO

Title: 000154349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -530.953330769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6351 1.2455 -0.2207 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5514 -95.2539 -82.7733 -0.3489 -4.7010 7.1860

JOB |

Energies

Energy Value Units
SCF Done: -530.953328727 Eh
Zero-point correction 0.199022 Eh
Thermal correction to Energy 0.212173 Eh
Thermal correction to Enthalpy 0.213117 Eh
Thermal correction to Gibbs Free Energy 0.154751 Eh
Sum of electronic and zero-point Energies -530.754307 Eh
Sum of electronic and thermal Energies -530.741156 Eh
Sum of electronic and thermal Enthalpies -530.740212 Eh
Sum of electronic and thermal Free Energies -530.798578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 -1.4239 0.5076 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6959 -96.6559 -79.9812 6.2759 1.9274 5.2736

Report data Creative Commons License
This HTML file Creative Commons License