GENERAL INFO

Title: 000033774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 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: -961.522314543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3494 -0.6174 0.0068 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3752 -124.3034 -134.4080 -6.2807 -0.0025 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -961.522378446 Eh
Zero-point correction 0.205845 Eh
Thermal correction to Energy 0.223538 Eh
Thermal correction to Enthalpy 0.224483 Eh
Thermal correction to Gibbs Free Energy 0.159601 Eh
Sum of electronic and zero-point Energies -961.316533 Eh
Sum of electronic and thermal Energies -961.298840 Eh
Sum of electronic and thermal Enthalpies -961.297896 Eh
Sum of electronic and thermal Free Energies -961.362778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4010 0.3685 0.0068 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0247 -122.5308 -134.4112 -9.6070 0.0080 -0.0014

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