GENERAL INFO

Title: 000289751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O
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: -640.648953973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4616 -0.5861 -1.6638 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9073 -122.2385 -117.5368 16.9865 -7.2570 -2.3203

JOB |

Energies

Energy Value Units
SCF Done: -640.648931226 Eh
Zero-point correction 0.195650 Eh
Thermal correction to Energy 0.211006 Eh
Thermal correction to Enthalpy 0.211950 Eh
Thermal correction to Gibbs Free Energy 0.148590 Eh
Sum of electronic and zero-point Energies -640.453281 Eh
Sum of electronic and thermal Energies -640.437926 Eh
Sum of electronic and thermal Enthalpies -640.436981 Eh
Sum of electronic and thermal Free Energies -640.500341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 -0.4015 -1.6682 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6923 -110.1469 -117.6164 20.3630 -4.2946 -5.3473

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