GENERAL INFO

Title: 000063441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 O 1
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: -736.069004695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2676 3.8967 1.6304 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8913 -137.1639 -113.6598 -6.7896 3.5097 -3.5463

JOB |

Energies

Energy Value Units
SCF Done: -736.069074922 Eh
Zero-point correction 0.194838 Eh
Thermal correction to Energy 0.209018 Eh
Thermal correction to Enthalpy 0.209962 Eh
Thermal correction to Gibbs Free Energy 0.151985 Eh
Sum of electronic and zero-point Energies -735.874237 Eh
Sum of electronic and thermal Energies -735.860057 Eh
Sum of electronic and thermal Enthalpies -735.859112 Eh
Sum of electronic and thermal Free Energies -735.917090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9201 -1.8789 0.7415 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3739 -104.2393 -113.3843 -28.5168 -3.6715 1.6451

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