GENERAL INFO

Title: 000289951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17Br2N3O2
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: -1378.79497659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -11.2992 0.0013 11.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8804 -214.7383 -211.4357 0.0015 0.0030 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1378.79497659 Eh
Zero-point correction 0.369656 Eh
Thermal correction to Energy 0.396790 Eh
Thermal correction to Enthalpy 0.397735 Eh
Thermal correction to Gibbs Free Energy 0.308352 Eh
Sum of electronic and zero-point Energies -1378.425321 Eh
Sum of electronic and thermal Energies -1378.398186 Eh
Sum of electronic and thermal Enthalpies -1378.397242 Eh
Sum of electronic and thermal Free Energies -1378.486625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 11.2992 0.0013 11.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8804 -212.1236 -211.4357 0.0001 -0.0030 -0.0004

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