GENERAL INFO

Title: 000150681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99788
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: -530.929537808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5980 4.1292 2.9770 5.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4398 -80.4749 -90.0724 -9.1159 -4.8097 -3.3139

JOB |

Energies

Energy Value Units
SCF Done: -530.929494556 Eh
Zero-point correction 0.198208 Eh
Thermal correction to Energy 0.210700 Eh
Thermal correction to Enthalpy 0.211644 Eh
Thermal correction to Gibbs Free Energy 0.155546 Eh
Sum of electronic and zero-point Energies -530.731287 Eh
Sum of electronic and thermal Energies -530.718795 Eh
Sum of electronic and thermal Enthalpies -530.717851 Eh
Sum of electronic and thermal Free Energies -530.773948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2481 3.4281 -3.2185 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3780 -77.4355 -90.1632 2.2231 -1.8516 1.3560

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