GENERAL INFO

Title: 000028665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 I 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: -463.275319839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3797 2.1372 -0.1607 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7387 -91.2718 -97.3504 -0.4714 0.0133 -0.4186

JOB |

Energies

Energy Value Units
SCF Done: -463.275274171 Eh
Zero-point correction 0.132696 Eh
Thermal correction to Energy 0.144558 Eh
Thermal correction to Enthalpy 0.145502 Eh
Thermal correction to Gibbs Free Energy 0.090031 Eh
Sum of electronic and zero-point Energies -463.142579 Eh
Sum of electronic and thermal Energies -463.130716 Eh
Sum of electronic and thermal Enthalpies -463.129772 Eh
Sum of electronic and thermal Free Energies -463.185243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8286 -1.7762 0.0176 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0515 -93.7735 -97.3728 0.1566 -0.0533 -0.0195

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