GENERAL INFO

Title: 000230058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.929323927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 -2.8669 -0.1749 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5323 -84.3167 -100.7938 7.0836 -6.5066 -10.0528

JOB |

Energies

Energy Value Units
SCF Done: -625.929267204 Eh
Zero-point correction 0.189550 Eh
Thermal correction to Energy 0.203845 Eh
Thermal correction to Enthalpy 0.204789 Eh
Thermal correction to Gibbs Free Energy 0.145646 Eh
Sum of electronic and zero-point Energies -625.739717 Eh
Sum of electronic and thermal Energies -625.725422 Eh
Sum of electronic and thermal Enthalpies -625.724478 Eh
Sum of electronic and thermal Free Energies -625.783621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0217 2.2525 -0.3989 3.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0001 -77.1388 -101.9610 1.9530 2.8558 10.3582

Report data Creative Commons License
This HTML file Creative Commons License