GENERAL INFO

Title: 000262017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN2O2
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: -660.116809013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0718 -3.9854 0.6534 5.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7878 -108.3982 -97.6374 12.3355 7.3009 5.9084

JOB |

Energies

Energy Value Units
SCF Done: -660.116845235 Eh
Zero-point correction 0.193796 Eh
Thermal correction to Energy 0.209946 Eh
Thermal correction to Enthalpy 0.210890 Eh
Thermal correction to Gibbs Free Energy 0.147393 Eh
Sum of electronic and zero-point Energies -659.923049 Eh
Sum of electronic and thermal Energies -659.906900 Eh
Sum of electronic and thermal Enthalpies -659.905955 Eh
Sum of electronic and thermal Free Energies -659.969452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9373 4.1208 -2.2392 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2059 -84.6566 -106.9728 -16.6312 -2.1295 10.1859

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