GENERAL INFO

Title: 000297449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrN3O
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: -754.471131078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 -6.8674 -1.5075 7.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9728 -104.8929 -120.1632 12.9211 -6.7975 4.3724

JOB |

Energies

Energy Value Units
SCF Done: -754.471073034 Eh
Zero-point correction 0.226287 Eh
Thermal correction to Energy 0.242833 Eh
Thermal correction to Enthalpy 0.243778 Eh
Thermal correction to Gibbs Free Energy 0.177902 Eh
Sum of electronic and zero-point Energies -754.244786 Eh
Sum of electronic and thermal Energies -754.228240 Eh
Sum of electronic and thermal Enthalpies -754.227296 Eh
Sum of electronic and thermal Free Energies -754.293171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 5.4572 -4.4029 7.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9775 -104.4338 -114.5199 8.1054 7.3036 -8.1723

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