GENERAL INFO

Title: 000231626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15Br
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: -821.528285058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 -1.4994 2.6273 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0038 -129.6467 -139.6754 -6.8495 -0.1786 6.7568

JOB |

Energies

Energy Value Units
SCF Done: -821.528306765 Eh
Zero-point correction 0.288968 Eh
Thermal correction to Energy 0.306223 Eh
Thermal correction to Enthalpy 0.307167 Eh
Thermal correction to Gibbs Free Energy 0.241688 Eh
Sum of electronic and zero-point Energies -821.239339 Eh
Sum of electronic and thermal Energies -821.222084 Eh
Sum of electronic and thermal Enthalpies -821.221140 Eh
Sum of electronic and thermal Free Energies -821.286619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 -2.8778 0.8972 3.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8158 -137.8493 -128.4710 -5.2260 -4.3366 4.5995

Report data Creative Commons License
This HTML file Creative Commons License