GENERAL INFO

Title: 000224113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO
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: -799.731379010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2793 1.7873 0.0524 2.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1127 -131.7238 -131.7930 11.0835 -1.8649 -0.3624

JOB |

Energies

Energy Value Units
SCF Done: -799.731352504 Eh
Zero-point correction 0.284073 Eh
Thermal correction to Energy 0.302652 Eh
Thermal correction to Enthalpy 0.303597 Eh
Thermal correction to Gibbs Free Energy 0.234703 Eh
Sum of electronic and zero-point Energies -799.447279 Eh
Sum of electronic and thermal Energies -799.428700 Eh
Sum of electronic and thermal Enthalpies -799.427756 Eh
Sum of electronic and thermal Free Energies -799.496650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4144 1.5999 0.0536 2.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9385 -131.2531 -131.7636 -15.7142 -2.3239 0.5341

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