GENERAL INFO

Title: 000279599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO
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: -528.522286261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 -2.6296 0.0000 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1030 -86.5983 -88.3506 -10.3618 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -528.522292945 Eh
Zero-point correction 0.154161 Eh
Thermal correction to Energy 0.165273 Eh
Thermal correction to Enthalpy 0.166217 Eh
Thermal correction to Gibbs Free Energy 0.116111 Eh
Sum of electronic and zero-point Energies -528.368131 Eh
Sum of electronic and thermal Energies -528.357020 Eh
Sum of electronic and thermal Enthalpies -528.356076 Eh
Sum of electronic and thermal Free Energies -528.406182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3411 -2.3773 0.0000 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7244 -80.2248 -88.3521 10.8042 -0.0004 0.0002

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