GENERAL INFO

Title: 000269169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163835
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: -759.245584297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9692 0.3731 -1.5610 2.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8049 -112.9431 -119.9087 2.0102 -4.6737 0.4381

JOB |

Energies

Energy Value Units
SCF Done: -759.245516775 Eh
Zero-point correction 0.232759 Eh
Thermal correction to Energy 0.249007 Eh
Thermal correction to Enthalpy 0.249952 Eh
Thermal correction to Gibbs Free Energy 0.187402 Eh
Sum of electronic and zero-point Energies -759.012758 Eh
Sum of electronic and thermal Energies -758.996509 Eh
Sum of electronic and thermal Enthalpies -758.995565 Eh
Sum of electronic and thermal Free Energies -759.058115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0062 0.1689 1.5492 2.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0509 -113.0636 -120.2100 -0.9071 -4.4397 0.3027

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