GENERAL INFO

Title: 000144411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -492.855482455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2348 0.2160 0.3697 4.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3876 -78.0050 -83.3587 -1.9108 -1.6662 3.4822

JOB |

Energies

Energy Value Units
SCF Done: -492.855455388 Eh
Zero-point correction 0.192034 Eh
Thermal correction to Energy 0.204905 Eh
Thermal correction to Enthalpy 0.205849 Eh
Thermal correction to Gibbs Free Energy 0.150999 Eh
Sum of electronic and zero-point Energies -492.663421 Eh
Sum of electronic and thermal Energies -492.650550 Eh
Sum of electronic and thermal Enthalpies -492.649606 Eh
Sum of electronic and thermal Free Energies -492.704456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2107 -0.2886 0.5518 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1497 -77.6020 -83.6436 -1.8895 2.1672 -3.2053

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