GENERAL INFO

Title: 000034420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1037.51335268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 4.7477 0.1011 6.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8873 -146.8105 -140.5867 6.7800 -0.3320 0.3629

JOB |

Energies

Energy Value Units
SCF Done: -1037.51334845 Eh
Zero-point correction 0.215961 Eh
Thermal correction to Energy 0.234948 Eh
Thermal correction to Enthalpy 0.235892 Eh
Thermal correction to Gibbs Free Energy 0.164828 Eh
Sum of electronic and zero-point Energies -1037.297388 Eh
Sum of electronic and thermal Energies -1037.278401 Eh
Sum of electronic and thermal Enthalpies -1037.277457 Eh
Sum of electronic and thermal Free Energies -1037.348521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1432 -5.1050 -1.4111 6.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6729 -144.4979 -140.6115 -15.5066 -4.1631 -0.4337

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