GENERAL INFO

Title: 000293043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O3
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: -735.257081333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0397 3.4276 -0.4168 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3378 -103.0660 -99.6062 -12.9783 -1.5673 -3.4485

JOB |

Energies

Energy Value Units
SCF Done: -735.257074656 Eh
Zero-point correction 0.200320 Eh
Thermal correction to Energy 0.216113 Eh
Thermal correction to Enthalpy 0.217058 Eh
Thermal correction to Gibbs Free Energy 0.153547 Eh
Sum of electronic and zero-point Energies -735.056755 Eh
Sum of electronic and thermal Energies -735.040961 Eh
Sum of electronic and thermal Enthalpies -735.040017 Eh
Sum of electronic and thermal Free Energies -735.103528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0247 -3.4319 0.4516 4.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4383 -101.0285 -101.6318 -7.5717 4.6333 4.0035

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