GENERAL INFO

Title: 000211107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrN2O2
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: -850.472938199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 -4.7850 -0.1459 4.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7623 -149.7651 -118.8486 -8.2517 -0.5919 9.5980

JOB |

Energies

Energy Value Units
SCF Done: -850.472884687 Eh
Zero-point correction 0.226937 Eh
Thermal correction to Energy 0.243438 Eh
Thermal correction to Enthalpy 0.244382 Eh
Thermal correction to Gibbs Free Energy 0.180911 Eh
Sum of electronic and zero-point Energies -850.245948 Eh
Sum of electronic and thermal Energies -850.229447 Eh
Sum of electronic and thermal Enthalpies -850.228502 Eh
Sum of electronic and thermal Free Energies -850.291974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6676 0.1975 1.0562 4.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9727 -112.1351 -116.1305 -10.9887 3.0032 -1.9131

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