GENERAL INFO

Title: 000292228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNO4
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: -714.637636652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7864 -1.5312 -0.7324 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1787 -89.4895 -94.8040 20.9915 10.0145 2.8048

JOB |

Energies

Energy Value Units
SCF Done: -714.637634339 Eh
Zero-point correction 0.136490 Eh
Thermal correction to Energy 0.150090 Eh
Thermal correction to Enthalpy 0.151034 Eh
Thermal correction to Gibbs Free Energy 0.093036 Eh
Sum of electronic and zero-point Energies -714.501144 Eh
Sum of electronic and thermal Energies -714.487545 Eh
Sum of electronic and thermal Enthalpies -714.486600 Eh
Sum of electronic and thermal Free Energies -714.544599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 -1.4597 -0.0120 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0322 -80.2845 -95.9969 14.7249 0.0575 -0.0200

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