GENERAL INFO

Title: 000090279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -856.407295822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 0.3966 0.9396 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7890 -119.0149 -131.0828 0.3808 4.1339 6.1553

JOB |

Energies

Energy Value Units
SCF Done: -856.407352647 Eh
Zero-point correction 0.253947 Eh
Thermal correction to Energy 0.271647 Eh
Thermal correction to Enthalpy 0.272591 Eh
Thermal correction to Gibbs Free Energy 0.204181 Eh
Sum of electronic and zero-point Energies -856.153406 Eh
Sum of electronic and thermal Energies -856.135706 Eh
Sum of electronic and thermal Enthalpies -856.134761 Eh
Sum of electronic and thermal Free Energies -856.203171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2894 -0.0662 1.0416 1.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5762 -122.0519 -126.1234 0.1144 -6.2672 -5.7907

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