GENERAL INFO

Title: 000262018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168755
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: -660.120423464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0924 0.8605 0.0001 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5774 -94.3370 -96.9336 -16.9410 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -660.120365542 Eh
Zero-point correction 0.193551 Eh
Thermal correction to Energy 0.209816 Eh
Thermal correction to Enthalpy 0.210760 Eh
Thermal correction to Gibbs Free Energy 0.147030 Eh
Sum of electronic and zero-point Energies -659.926815 Eh
Sum of electronic and thermal Energies -659.910550 Eh
Sum of electronic and thermal Enthalpies -659.909606 Eh
Sum of electronic and thermal Free Energies -659.973335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 0.4806 0.0001 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4261 -88.3459 -96.9319 -12.4217 0.0003 -0.0007

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