GENERAL INFO

Title: 000288776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19BrO
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: -822.940262129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5115 1.2254 -3.9513 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9307 -130.0416 -134.8842 -4.3123 -1.5982 7.4119

JOB |

Energies

Energy Value Units
SCF Done: -822.940198334 Eh
Zero-point correction 0.323456 Eh
Thermal correction to Energy 0.342690 Eh
Thermal correction to Enthalpy 0.343634 Eh
Thermal correction to Gibbs Free Energy 0.274888 Eh
Sum of electronic and zero-point Energies -822.616742 Eh
Sum of electronic and thermal Energies -822.597509 Eh
Sum of electronic and thermal Enthalpies -822.596564 Eh
Sum of electronic and thermal Free Energies -822.665310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8727 -2.5289 3.4983 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4151 -132.9875 -130.0376 4.7275 2.4165 4.6363

Report data Creative Commons License
This HTML file Creative Commons License