GENERAL INFO

Title: 000283701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O2
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: -811.248466833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6211 0.5058 -0.0047 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2083 -115.0731 -123.0486 -23.1121 0.0179 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -811.248489869 Eh
Zero-point correction 0.199618 Eh
Thermal correction to Energy 0.214338 Eh
Thermal correction to Enthalpy 0.215283 Eh
Thermal correction to Gibbs Free Energy 0.156714 Eh
Sum of electronic and zero-point Energies -811.048871 Eh
Sum of electronic and thermal Energies -811.034151 Eh
Sum of electronic and thermal Enthalpies -811.033207 Eh
Sum of electronic and thermal Free Energies -811.091776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6245 -0.4876 0.0047 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5433 -101.3307 -123.0514 12.1670 0.0103 0.0160

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