GENERAL INFO

Title: 000239418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrNO
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: -759.245223248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8514 -0.8595 0.0522 2.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4527 -100.9479 -126.0489 6.8262 0.5228 0.3886

JOB |

Energies

Energy Value Units
SCF Done: -759.245280733 Eh
Zero-point correction 0.233283 Eh
Thermal correction to Energy 0.249514 Eh
Thermal correction to Enthalpy 0.250458 Eh
Thermal correction to Gibbs Free Energy 0.187824 Eh
Sum of electronic and zero-point Energies -759.011998 Eh
Sum of electronic and thermal Energies -758.995767 Eh
Sum of electronic and thermal Enthalpies -758.994823 Eh
Sum of electronic and thermal Free Energies -759.057457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9883 0.4625 0.0057 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7519 -98.5205 -126.0739 2.9817 0.0005 -0.0207

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