GENERAL INFO

Title: 000187426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 1 O 2
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: -932.577080831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 2.8757 -1.6548 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8410 -132.6588 -145.6700 2.2184 1.6443 4.8826

JOB |

Energies

Energy Value Units
SCF Done: -932.577030320 Eh
Zero-point correction 0.270006 Eh
Thermal correction to Energy 0.287543 Eh
Thermal correction to Enthalpy 0.288487 Eh
Thermal correction to Gibbs Free Energy 0.224482 Eh
Sum of electronic and zero-point Energies -932.307024 Eh
Sum of electronic and thermal Energies -932.289487 Eh
Sum of electronic and thermal Enthalpies -932.288543 Eh
Sum of electronic and thermal Free Energies -932.352548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7696 3.2659 1.3871 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8539 -131.0211 -144.3040 -2.0485 2.6742 -4.3546

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