GENERAL INFO

Title: 000242757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNO3
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: -794.100234796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5008 1.5800 1.8096 4.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4915 -109.4299 -108.0770 2.4706 4.0564 8.2334

JOB |

Energies

Energy Value Units
SCF Done: -794.100224540 Eh
Zero-point correction 0.201021 Eh
Thermal correction to Energy 0.216821 Eh
Thermal correction to Enthalpy 0.217765 Eh
Thermal correction to Gibbs Free Energy 0.153961 Eh
Sum of electronic and zero-point Energies -793.899204 Eh
Sum of electronic and thermal Energies -793.883404 Eh
Sum of electronic and thermal Enthalpies -793.882460 Eh
Sum of electronic and thermal Free Energies -793.946264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4677 2.4494 0.0201 4.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0155 -100.4253 -116.9972 -8.4959 -0.0780 0.0619

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