GENERAL INFO

Title: 000090539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 3 N 1 O 2
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: -744.604907219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -1.4948 2.4431 2.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4800 -133.7226 -139.4384 9.6825 1.4414 1.1720

JOB |

Energies

Energy Value Units
SCF Done: -744.604869106 Eh
Zero-point correction 0.177230 Eh
Thermal correction to Energy 0.195332 Eh
Thermal correction to Enthalpy 0.196276 Eh
Thermal correction to Gibbs Free Energy 0.126449 Eh
Sum of electronic and zero-point Energies -744.427640 Eh
Sum of electronic and thermal Energies -744.409537 Eh
Sum of electronic and thermal Enthalpies -744.408593 Eh
Sum of electronic and thermal Free Energies -744.478420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 0.7624 2.7797 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5533 -132.8198 -139.6577 11.2715 6.5380 0.4169

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