GENERAL INFO

Title: 000081804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 3 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: -689.500023940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4078 -1.0787 -1.7223 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4453 -121.4913 -127.1535 11.4804 -1.3112 -2.8587

JOB |

Energies

Energy Value Units
SCF Done: -689.500032683 Eh
Zero-point correction 0.172991 Eh
Thermal correction to Energy 0.191426 Eh
Thermal correction to Enthalpy 0.192370 Eh
Thermal correction to Gibbs Free Energy 0.119628 Eh
Sum of electronic and zero-point Energies -689.327041 Eh
Sum of electronic and thermal Energies -689.308607 Eh
Sum of electronic and thermal Enthalpies -689.307662 Eh
Sum of electronic and thermal Free Energies -689.380405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4161 -1.1834 1.6499 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5063 -121.8000 -126.6826 -12.6624 -0.2264 3.2278

Report data Creative Commons License
This HTML file Creative Commons License