GENERAL INFO

Title: 000256438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162817
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: -789.328194226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -2.8806 0.0027 3.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7765 -131.3552 -140.5990 -23.7080 0.0277 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -789.328165840 Eh
Zero-point correction 0.234418 Eh
Thermal correction to Energy 0.252303 Eh
Thermal correction to Enthalpy 0.253247 Eh
Thermal correction to Gibbs Free Energy 0.186592 Eh
Sum of electronic and zero-point Energies -789.093748 Eh
Sum of electronic and thermal Energies -789.075863 Eh
Sum of electronic and thermal Enthalpies -789.074919 Eh
Sum of electronic and thermal Free Energies -789.141574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 -2.9135 -0.0004 3.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1786 -128.6698 -140.5986 -28.0302 0.0020 -0.0007

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