GENERAL INFO

Title: 000259906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2N2O
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: -789.313633797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4184 2.2272 2.7056 6.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3549 -127.3814 -143.8099 -4.6177 -16.3456 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -789.313685881 Eh
Zero-point correction 0.233636 Eh
Thermal correction to Energy 0.252631 Eh
Thermal correction to Enthalpy 0.253575 Eh
Thermal correction to Gibbs Free Energy 0.184396 Eh
Sum of electronic and zero-point Energies -789.080050 Eh
Sum of electronic and thermal Energies -789.061055 Eh
Sum of electronic and thermal Enthalpies -789.060110 Eh
Sum of electronic and thermal Free Energies -789.129290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4909 1.9313 -2.7826 6.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4275 -126.4944 -145.7969 7.5794 -12.7135 -0.0714

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