GENERAL INFO

Title: 000060216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -642.651137742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1258 -0.1255 0.0374 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8718 -86.0989 -103.9094 0.0569 0.3673 -0.7990

JOB |

Energies

Energy Value Units
SCF Done: -642.651166926 Eh
Zero-point correction 0.170752 Eh
Thermal correction to Energy 0.183423 Eh
Thermal correction to Enthalpy 0.184367 Eh
Thermal correction to Gibbs Free Energy 0.130368 Eh
Sum of electronic and zero-point Energies -642.480415 Eh
Sum of electronic and thermal Energies -642.467744 Eh
Sum of electronic and thermal Enthalpies -642.466800 Eh
Sum of electronic and thermal Free Energies -642.520799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1166 0.3101 0.0011 4.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0066 -86.1502 -103.9420 2.5613 -0.0050 -0.0108

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