GENERAL INFO

Title: 000097594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 2 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: -679.888146342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.5058 -4.7261 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4852 -134.0397 -121.5213 -11.1815 -0.9312 -0.7922

JOB |

Energies

Energy Value Units
SCF Done: -679.888160362 Eh
Zero-point correction 0.223069 Eh
Thermal correction to Energy 0.239926 Eh
Thermal correction to Enthalpy 0.240871 Eh
Thermal correction to Gibbs Free Energy 0.172951 Eh
Sum of electronic and zero-point Energies -679.665092 Eh
Sum of electronic and thermal Energies -679.648234 Eh
Sum of electronic and thermal Enthalpies -679.647290 Eh
Sum of electronic and thermal Free Energies -679.715210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0420 -0.1107 4.7519 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7522 -127.8127 -117.4365 17.0551 0.0674 0.1376

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