GENERAL INFO

Title: 000083255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 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: -528.548990370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5148 -1.4228 0.0000 1.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0741 -80.9558 -88.4448 -1.9386 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -528.548985121 Eh
Zero-point correction 0.153429 Eh
Thermal correction to Energy 0.164712 Eh
Thermal correction to Enthalpy 0.165656 Eh
Thermal correction to Gibbs Free Energy 0.115540 Eh
Sum of electronic and zero-point Energies -528.395556 Eh
Sum of electronic and thermal Energies -528.384273 Eh
Sum of electronic and thermal Enthalpies -528.383329 Eh
Sum of electronic and thermal Free Energies -528.433445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4697 -1.4385 0.0000 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4188 -81.3886 -88.4458 4.0082 -0.0004 0.0001

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