GENERAL INFO

Title: 000214644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4BrNO2
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: -601.254701077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9226 -2.5039 -0.0001 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6856 -92.6948 -89.6312 10.1072 -0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -601.254699137 Eh
Zero-point correction 0.112160 Eh
Thermal correction to Energy 0.123465 Eh
Thermal correction to Enthalpy 0.124409 Eh
Thermal correction to Gibbs Free Energy 0.073382 Eh
Sum of electronic and zero-point Energies -601.142539 Eh
Sum of electronic and thermal Energies -601.131235 Eh
Sum of electronic and thermal Enthalpies -601.130290 Eh
Sum of electronic and thermal Free Energies -601.181317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9000 -2.5212 -0.0001 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0955 -92.4079 -89.6312 7.2593 -0.0009 0.0008

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