GENERAL INFO

Title: 000054236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1022.76230932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5597 2.8051 -1.3133 5.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4876 -142.1308 -140.7362 10.1884 -0.3795 3.6349

JOB |

Energies

Energy Value Units
SCF Done: -1022.76231805 Eh
Zero-point correction 0.249709 Eh
Thermal correction to Energy 0.270156 Eh
Thermal correction to Enthalpy 0.271101 Eh
Thermal correction to Gibbs Free Energy 0.195912 Eh
Sum of electronic and zero-point Energies -1022.512609 Eh
Sum of electronic and thermal Energies -1022.492162 Eh
Sum of electronic and thermal Enthalpies -1022.491218 Eh
Sum of electronic and thermal Free Energies -1022.566406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1624 -3.5309 -0.7674 5.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4831 -142.7093 -139.4309 12.5807 -0.1821 -3.4365

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