GENERAL INFO

Title: 000278658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrO2
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: -782.712105426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8705 -1.5219 -0.0153 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5267 -127.7055 -116.7322 6.4586 -0.0103 -0.1461

JOB |

Energies

Energy Value Units
SCF Done: -782.712034168 Eh
Zero-point correction 0.283042 Eh
Thermal correction to Energy 0.303414 Eh
Thermal correction to Enthalpy 0.304358 Eh
Thermal correction to Gibbs Free Energy 0.231789 Eh
Sum of electronic and zero-point Energies -782.428993 Eh
Sum of electronic and thermal Energies -782.408620 Eh
Sum of electronic and thermal Enthalpies -782.407676 Eh
Sum of electronic and thermal Free Energies -782.480246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 1.6217 0.0057 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8165 -127.5028 -116.7305 3.1837 -0.0424 0.0175

Report data Creative Commons License
This HTML file Creative Commons License