GENERAL INFO

Title: 000271216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O
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: -698.052487643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5671 -4.8006 0.0044 5.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0208 -97.1828 -113.7583 -5.6791 0.0066 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -698.052466575 Eh
Zero-point correction 0.190689 Eh
Thermal correction to Energy 0.204385 Eh
Thermal correction to Enthalpy 0.205329 Eh
Thermal correction to Gibbs Free Energy 0.149687 Eh
Sum of electronic and zero-point Energies -697.861777 Eh
Sum of electronic and thermal Energies -697.848082 Eh
Sum of electronic and thermal Enthalpies -697.847137 Eh
Sum of electronic and thermal Free Energies -697.902780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 4.9552 0.0035 5.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7663 -97.1276 -113.7566 -10.6208 -0.0062 0.0087

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