GENERAL INFO

Title: 000265935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrNO3
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: -677.588694949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5521 -5.7009 1.0311 5.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9300 -107.6869 -94.4750 2.7308 0.4448 1.9899

JOB |

Energies

Energy Value Units
SCF Done: -677.588697458 Eh
Zero-point correction 0.138618 Eh
Thermal correction to Energy 0.151772 Eh
Thermal correction to Enthalpy 0.152716 Eh
Thermal correction to Gibbs Free Energy 0.096838 Eh
Sum of electronic and zero-point Energies -677.450080 Eh
Sum of electronic and thermal Energies -677.436926 Eh
Sum of electronic and thermal Enthalpies -677.435982 Eh
Sum of electronic and thermal Free Energies -677.491860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 5.1593 0.0154 5.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2764 -101.9035 -94.2493 4.3064 0.0304 0.0634

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