GENERAL INFO

Title: 000041663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 O 1
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: -359.091563625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4388 -1.6182 -1.8383 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7737 -54.6858 -65.4615 -6.5615 7.2043 -0.9117

JOB |

Energies

Energy Value Units
SCF Done: -359.091571714 Eh
Zero-point correction 0.120472 Eh
Thermal correction to Energy 0.128900 Eh
Thermal correction to Enthalpy 0.129844 Eh
Thermal correction to Gibbs Free Energy 0.085308 Eh
Sum of electronic and zero-point Energies -358.971099 Eh
Sum of electronic and thermal Energies -358.962671 Eh
Sum of electronic and thermal Enthalpies -358.961727 Eh
Sum of electronic and thermal Free Energies -359.006264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6735 -1.5869 1.5099 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6482 -54.8259 -63.1376 8.2421 4.5290 1.4247

Report data Creative Commons License
This HTML file Creative Commons License