GENERAL INFO

Title: 000139927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 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: -782.262482520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0034 2.1732 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6158 -124.6088 -119.3204 -0.0203 0.0067 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -782.262513288 Eh
Zero-point correction 0.261186 Eh
Thermal correction to Energy 0.276333 Eh
Thermal correction to Enthalpy 0.277277 Eh
Thermal correction to Gibbs Free Energy 0.218967 Eh
Sum of electronic and zero-point Energies -782.001328 Eh
Sum of electronic and thermal Energies -781.986180 Eh
Sum of electronic and thermal Enthalpies -781.985236 Eh
Sum of electronic and thermal Free Energies -782.043546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.0074 -2.1732 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5894 -124.6344 -117.0797 -0.0037 0.0199 -0.0251

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