GENERAL INFO

Title: 000122951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -627.876181691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9106 -0.8096 -2.5260 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9647 -106.0453 -102.7024 15.2999 2.2415 0.6517

JOB |

Energies

Energy Value Units
SCF Done: -627.876215168 Eh
Zero-point correction 0.205923 Eh
Thermal correction to Energy 0.219745 Eh
Thermal correction to Enthalpy 0.220689 Eh
Thermal correction to Gibbs Free Energy 0.162166 Eh
Sum of electronic and zero-point Energies -627.670293 Eh
Sum of electronic and thermal Energies -627.656470 Eh
Sum of electronic and thermal Enthalpies -627.655526 Eh
Sum of electronic and thermal Free Energies -627.714049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9034 -1.7429 2.0033 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6696 -102.6463 -102.0641 -17.6409 -1.2726 0.0706

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