GENERAL INFO

Title: 000272958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2O2
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: -791.863451203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7926 -137.4446 -136.0245 -8.7533 2.7128 2.0318

JOB |

Energies

Energy Value Units
SCF Done: -791.863473008 Eh
Zero-point correction 0.208877 Eh
Thermal correction to Energy 0.227484 Eh
Thermal correction to Enthalpy 0.228428 Eh
Thermal correction to Gibbs Free Energy 0.156414 Eh
Sum of electronic and zero-point Energies -791.654596 Eh
Sum of electronic and thermal Energies -791.635989 Eh
Sum of electronic and thermal Enthalpies -791.635045 Eh
Sum of electronic and thermal Free Energies -791.707059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0006 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7339 -136.7339 -136.7937 3.5642 -8.2630 2.2266

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