GENERAL INFO

Title: 000065696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 N 1 O 3
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: -794.235935384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2881 4.4000 -3.7470 6.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1004 -110.3042 -111.8365 -9.5695 8.2637 -8.6049

JOB |

Energies

Energy Value Units
SCF Done: -794.235933698 Eh
Zero-point correction 0.202251 Eh
Thermal correction to Energy 0.217588 Eh
Thermal correction to Enthalpy 0.218532 Eh
Thermal correction to Gibbs Free Energy 0.157876 Eh
Sum of electronic and zero-point Energies -794.033683 Eh
Sum of electronic and thermal Energies -794.018346 Eh
Sum of electronic and thermal Enthalpies -794.017402 Eh
Sum of electronic and thermal Free Energies -794.078058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0571 5.9048 -0.0054 6.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1589 -100.9092 -119.6736 18.9524 -0.0736 0.0604

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