GENERAL INFO

Title: 000265892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9BrO3
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: -853.068099179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 -6.1484 0.0023 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0378 -140.1937 -116.6605 5.4519 -0.0108 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -853.068091940 Eh
Zero-point correction 0.202600 Eh
Thermal correction to Energy 0.218156 Eh
Thermal correction to Enthalpy 0.219100 Eh
Thermal correction to Gibbs Free Energy 0.157780 Eh
Sum of electronic and zero-point Energies -852.865492 Eh
Sum of electronic and thermal Energies -852.849936 Eh
Sum of electronic and thermal Enthalpies -852.848992 Eh
Sum of electronic and thermal Free Energies -852.910312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8593 -6.2403 0.0044 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5319 -140.2862 -116.6606 -13.4488 0.0008 0.0292

Report data Creative Commons License
This HTML file Creative Commons License