GENERAL INFO

Title: 000250068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrN4O
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: -1040.44177178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9309 -0.2031 1.4406 7.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7933 -140.9621 -151.5887 1.6255 -3.9506 4.5749

JOB |

Energies

Energy Value Units
SCF Done: -1040.44170272 Eh
Zero-point correction 0.320782 Eh
Thermal correction to Energy 0.343535 Eh
Thermal correction to Enthalpy 0.344479 Eh
Thermal correction to Gibbs Free Energy 0.263434 Eh
Sum of electronic and zero-point Energies -1040.120921 Eh
Sum of electronic and thermal Energies -1040.098168 Eh
Sum of electronic and thermal Enthalpies -1040.097223 Eh
Sum of electronic and thermal Free Energies -1040.178268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7157 2.1971 -0.4829 7.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8357 -142.5118 -152.3633 8.9518 -1.0238 -0.9887

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