GENERAL INFO

Title: 000088272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -436.394864667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 4.3185 0.0048 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5709 -73.2469 -76.3885 -1.7291 0.0054 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -436.394863593 Eh
Zero-point correction 0.152976 Eh
Thermal correction to Energy 0.163854 Eh
Thermal correction to Enthalpy 0.164798 Eh
Thermal correction to Gibbs Free Energy 0.114511 Eh
Sum of electronic and zero-point Energies -436.241888 Eh
Sum of electronic and thermal Energies -436.231009 Eh
Sum of electronic and thermal Enthalpies -436.230065 Eh
Sum of electronic and thermal Free Energies -436.280353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3963 4.1191 0.0029 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3742 -71.8461 -76.3881 5.5292 0.0062 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License