GENERAL INFO

Title: 000278039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177266
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: -698.050837109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2952 -6.4262 -0.0152 7.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7365 -101.3301 -113.7140 -0.5743 0.0483 0.0375

JOB |

Energies

Energy Value Units
SCF Done: -698.050934838 Eh
Zero-point correction 0.190522 Eh
Thermal correction to Energy 0.204321 Eh
Thermal correction to Enthalpy 0.205265 Eh
Thermal correction to Gibbs Free Energy 0.149521 Eh
Sum of electronic and zero-point Energies -697.860413 Eh
Sum of electronic and thermal Energies -697.846614 Eh
Sum of electronic and thermal Enthalpies -697.845670 Eh
Sum of electronic and thermal Free Energies -697.901414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 7.1702 0.0152 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2053 -96.3792 -113.7170 1.6664 -0.0206 0.0570

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