GENERAL INFO

Title: 000263554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrN2O3
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: -697.280705124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0438 -0.7039 0.6988 7.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9271 -101.5822 -96.4906 -5.9622 1.4281 0.4750

JOB |

Energies

Energy Value Units
SCF Done: -697.280680504 Eh
Zero-point correction 0.198086 Eh
Thermal correction to Energy 0.211742 Eh
Thermal correction to Enthalpy 0.212686 Eh
Thermal correction to Gibbs Free Energy 0.155759 Eh
Sum of electronic and zero-point Energies -697.082595 Eh
Sum of electronic and thermal Energies -697.068939 Eh
Sum of electronic and thermal Enthalpies -697.067995 Eh
Sum of electronic and thermal Free Energies -697.124921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5540 -2.6567 0.7651 7.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8211 -100.6095 -96.4835 -3.8338 1.2399 0.2361

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