GENERAL INFO

Title: 000257888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO
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: -706.321693949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4226 2.0959 -0.2399 4.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5145 -109.6875 -117.8329 -2.5003 4.1882 1.5522

JOB |

Energies

Energy Value Units
SCF Done: -706.321693966 Eh
Zero-point correction 0.260447 Eh
Thermal correction to Energy 0.276219 Eh
Thermal correction to Enthalpy 0.277163 Eh
Thermal correction to Gibbs Free Energy 0.214195 Eh
Sum of electronic and zero-point Energies -706.061247 Eh
Sum of electronic and thermal Energies -706.045475 Eh
Sum of electronic and thermal Enthalpies -706.044531 Eh
Sum of electronic and thermal Free Energies -706.107499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5523 1.8463 -0.3764 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3050 -109.4535 -117.8231 -5.1259 4.6366 1.4571

Report data Creative Commons License
This HTML file Creative Commons License