GENERAL INFO

Title: 000026419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Br 1 O 3
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: -661.624430333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2992 1.4408 -0.0370 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5654 -81.5931 -99.1380 -5.0786 -0.1416 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -661.624363480 Eh
Zero-point correction 0.151917 Eh
Thermal correction to Energy 0.164580 Eh
Thermal correction to Enthalpy 0.165524 Eh
Thermal correction to Gibbs Free Energy 0.110875 Eh
Sum of electronic and zero-point Energies -661.472446 Eh
Sum of electronic and thermal Energies -661.459783 Eh
Sum of electronic and thermal Enthalpies -661.458839 Eh
Sum of electronic and thermal Free Energies -661.513488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3152 2.7572 -0.0155 3.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8173 -84.6372 -99.1402 7.4191 -0.0763 0.0908

Report data Creative Commons License
This HTML file Creative Commons License