GENERAL INFO

Title: 000225830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO4
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: -699.863231798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9550 2.0368 1.3704 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6041 -96.3261 -94.3411 1.6942 6.5357 -1.4554

JOB |

Energies

Energy Value Units
SCF Done: -699.863261675 Eh
Zero-point correction 0.170901 Eh
Thermal correction to Energy 0.185519 Eh
Thermal correction to Enthalpy 0.186464 Eh
Thermal correction to Gibbs Free Energy 0.125967 Eh
Sum of electronic and zero-point Energies -699.692360 Eh
Sum of electronic and thermal Energies -699.677742 Eh
Sum of electronic and thermal Enthalpies -699.676798 Eh
Sum of electronic and thermal Free Energies -699.737294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 -1.3940 1.6535 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3641 -94.3618 -94.9510 -0.1852 -6.1505 -0.0850

Report data Creative Commons License
This HTML file Creative Commons License