GENERAL INFO

Title: 000070974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -489.280379513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 0.4412 0.0000 1.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2208 -70.3770 -82.3770 -15.8978 -0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -489.280382461 Eh
Zero-point correction 0.126319 Eh
Thermal correction to Energy 0.135921 Eh
Thermal correction to Enthalpy 0.136866 Eh
Thermal correction to Gibbs Free Energy 0.090335 Eh
Sum of electronic and zero-point Energies -489.154063 Eh
Sum of electronic and thermal Energies -489.144461 Eh
Sum of electronic and thermal Enthalpies -489.143517 Eh
Sum of electronic and thermal Free Energies -489.190047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 -1.2495 0.0000 1.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6702 -54.7582 -82.3767 4.2211 0.0006 -0.0014

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