GENERAL INFO

Title: 000154352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 O 1
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: -530.953333126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6353 -1.2433 -0.2136 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4365 -95.1910 -82.9574 0.4470 -4.6901 -7.2740

JOB |

Energies

Energy Value Units
SCF Done: -530.953327472 Eh
Zero-point correction 0.199013 Eh
Thermal correction to Energy 0.212169 Eh
Thermal correction to Enthalpy 0.213113 Eh
Thermal correction to Gibbs Free Energy 0.154616 Eh
Sum of electronic and zero-point Energies -530.754314 Eh
Sum of electronic and thermal Energies -530.741159 Eh
Sum of electronic and thermal Enthalpies -530.740215 Eh
Sum of electronic and thermal Free Energies -530.798712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4116 -1.4251 0.4918 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6294 -96.8442 -79.8567 -6.2320 -2.0331 5.0389

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