GENERAL INFO

Title: 000285811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O
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: -735.948530689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4051 5.3360 1.0810 5.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7168 -118.7741 -113.3565 -0.7088 -2.3202 0.8628

JOB |

Energies

Energy Value Units
SCF Done: -735.948546987 Eh
Zero-point correction 0.190605 Eh
Thermal correction to Energy 0.206353 Eh
Thermal correction to Enthalpy 0.207297 Eh
Thermal correction to Gibbs Free Energy 0.145642 Eh
Sum of electronic and zero-point Energies -735.757942 Eh
Sum of electronic and thermal Energies -735.742194 Eh
Sum of electronic and thermal Enthalpies -735.741250 Eh
Sum of electronic and thermal Free Energies -735.802905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0481 5.2347 -0.1074 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5204 -115.6442 -114.2770 0.9843 -0.4681 2.0210

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