GENERAL INFO

Title: 000269258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O2
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: -698.189908288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2990 -0.6752 -2.8352 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3773 -99.2644 -108.3019 -8.1650 -1.6087 -5.8321

JOB |

Energies

Energy Value Units
SCF Done: -698.189960954 Eh
Zero-point correction 0.201208 Eh
Thermal correction to Energy 0.216590 Eh
Thermal correction to Enthalpy 0.217534 Eh
Thermal correction to Gibbs Free Energy 0.157538 Eh
Sum of electronic and zero-point Energies -697.988753 Eh
Sum of electronic and thermal Energies -697.973371 Eh
Sum of electronic and thermal Enthalpies -697.972427 Eh
Sum of electronic and thermal Free Energies -698.032423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6270 0.1839 2.4873 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1848 -97.8644 -108.6866 6.2617 -5.4006 0.7271

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