GENERAL INFO

Title: 000133458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 5
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: -923.585551712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8862 2.8661 -3.7747 6.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3320 -112.4196 -119.2848 -8.2463 -14.3848 -7.1151

JOB |

Energies

Energy Value Units
SCF Done: -923.585517715 Eh
Zero-point correction 0.214149 Eh
Thermal correction to Energy 0.232696 Eh
Thermal correction to Enthalpy 0.233640 Eh
Thermal correction to Gibbs Free Energy 0.164844 Eh
Sum of electronic and zero-point Energies -923.371369 Eh
Sum of electronic and thermal Energies -923.352822 Eh
Sum of electronic and thermal Enthalpies -923.351878 Eh
Sum of electronic and thermal Free Energies -923.420674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 -4.0616 3.9297 6.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4848 -125.2846 -118.4697 8.5494 12.8431 -11.2127

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