GENERAL INFO

Title: 000268886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO
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: -513.700126568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1422 4.1025 -1.3834 5.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6342 -83.5735 -89.2343 -8.6909 -0.5746 4.3090

JOB |

Energies

Energy Value Units
SCF Done: -513.700150828 Eh
Zero-point correction 0.189827 Eh
Thermal correction to Energy 0.201190 Eh
Thermal correction to Enthalpy 0.202134 Eh
Thermal correction to Gibbs Free Energy 0.151163 Eh
Sum of electronic and zero-point Energies -513.510324 Eh
Sum of electronic and thermal Energies -513.498961 Eh
Sum of electronic and thermal Enthalpies -513.498016 Eh
Sum of electronic and thermal Free Energies -513.548988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7822 3.3106 -1.8305 5.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7385 -79.3510 -89.9948 -3.5594 -0.7539 4.6644

Report data Creative Commons License
This HTML file Creative Commons License