GENERAL INFO

Title: 000059863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -721.631583492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 6.5253 0.4808 6.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5702 -105.8189 -103.5178 -8.3468 -2.7766 -0.8292

JOB |

Energies

Energy Value Units
SCF Done: -721.631627382 Eh
Zero-point correction 0.256234 Eh
Thermal correction to Energy 0.272931 Eh
Thermal correction to Enthalpy 0.273875 Eh
Thermal correction to Gibbs Free Energy 0.210106 Eh
Sum of electronic and zero-point Energies -721.375393 Eh
Sum of electronic and thermal Energies -721.358696 Eh
Sum of electronic and thermal Enthalpies -721.357752 Eh
Sum of electronic and thermal Free Energies -721.421522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7391 6.5389 -0.0622 6.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2021 -105.9810 -103.6458 2.9675 -2.9508 1.0783

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