GENERAL INFO

Title: 000030630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 1 N 1 O 2
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: -604.912046037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8064 0.1576 1.7703 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6010 -77.0947 -92.8079 -6.6333 -3.3988 -2.5729

JOB |

Energies

Energy Value Units
SCF Done: -604.912029503 Eh
Zero-point correction 0.180435 Eh
Thermal correction to Energy 0.193343 Eh
Thermal correction to Enthalpy 0.194287 Eh
Thermal correction to Gibbs Free Energy 0.140598 Eh
Sum of electronic and zero-point Energies -604.731594 Eh
Sum of electronic and thermal Energies -604.718687 Eh
Sum of electronic and thermal Enthalpies -604.717742 Eh
Sum of electronic and thermal Free Energies -604.771431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6869 -0.2196 1.9412 3.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7106 -76.0251 -93.4455 -3.6799 -7.1588 -1.0231

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