GENERAL INFO

Title: 000056491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 N 1 O 4
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: -868.039084615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3328 -2.0086 -0.6122 7.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5101 -106.3509 -119.3324 -19.4570 -1.5501 2.7017

JOB |

Energies

Energy Value Units
SCF Done: -868.039125720 Eh
Zero-point correction 0.183258 Eh
Thermal correction to Energy 0.199170 Eh
Thermal correction to Enthalpy 0.200114 Eh
Thermal correction to Gibbs Free Energy 0.138491 Eh
Sum of electronic and zero-point Energies -867.855868 Eh
Sum of electronic and thermal Energies -867.839956 Eh
Sum of electronic and thermal Enthalpies -867.839011 Eh
Sum of electronic and thermal Free Energies -867.900635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9248 3.1974 0.0034 7.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7152 -98.5999 -119.7708 12.7306 -0.0147 0.0053

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