GENERAL INFO

Title: 000256432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8BrNO3
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: -831.093823813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2304 -7.3343 -0.0004 7.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7088 -131.8319 -121.2594 1.6335 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -831.093888095 Eh
Zero-point correction 0.186629 Eh
Thermal correction to Energy 0.201871 Eh
Thermal correction to Enthalpy 0.202816 Eh
Thermal correction to Gibbs Free Energy 0.142812 Eh
Sum of electronic and zero-point Energies -830.907259 Eh
Sum of electronic and thermal Energies -830.892017 Eh
Sum of electronic and thermal Enthalpies -830.891073 Eh
Sum of electronic and thermal Free Energies -830.951076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 -7.1457 -0.0004 7.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8272 -135.3064 -121.2617 -13.9501 0.0006 -0.0002

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