GENERAL INFO

Title: 000279578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO
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: -682.002864064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 -0.4627 -0.0004 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3448 -97.3172 -112.4885 18.7229 0.0020 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -682.002835356 Eh
Zero-point correction 0.201745 Eh
Thermal correction to Energy 0.215319 Eh
Thermal correction to Enthalpy 0.216263 Eh
Thermal correction to Gibbs Free Energy 0.160600 Eh
Sum of electronic and zero-point Energies -681.801090 Eh
Sum of electronic and thermal Energies -681.787517 Eh
Sum of electronic and thermal Enthalpies -681.786573 Eh
Sum of electronic and thermal Free Energies -681.842236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9330 -0.1852 -0.0004 0.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8104 -87.6334 -112.4867 11.6236 0.0031 -0.0016

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