GENERAL INFO

Title: 000198433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119383
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: -604.896331976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 -3.4006 -1.8782 3.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2690 -92.5115 -92.2809 23.2175 8.1511 -3.2875

JOB |

Energies

Energy Value Units
SCF Done: -604.896304826 Eh
Zero-point correction 0.182209 Eh
Thermal correction to Energy 0.194834 Eh
Thermal correction to Enthalpy 0.195778 Eh
Thermal correction to Gibbs Free Energy 0.140148 Eh
Sum of electronic and zero-point Energies -604.714096 Eh
Sum of electronic and thermal Energies -604.701471 Eh
Sum of electronic and thermal Enthalpies -604.700527 Eh
Sum of electronic and thermal Free Energies -604.756157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 -2.9438 2.0873 3.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6197 -83.4459 -92.1854 -23.4420 11.0024 1.3548

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