GENERAL INFO

Title: 000298649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19Br
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: -900.000143200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2020 -1.7817 0.2620 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1056 -141.8914 -141.2482 -6.1623 4.3143 1.3177

JOB |

Energies

Energy Value Units
SCF Done: -900.000063329 Eh
Zero-point correction 0.342545 Eh
Thermal correction to Energy 0.363129 Eh
Thermal correction to Enthalpy 0.364074 Eh
Thermal correction to Gibbs Free Energy 0.290851 Eh
Sum of electronic and zero-point Energies -899.657519 Eh
Sum of electronic and thermal Energies -899.636934 Eh
Sum of electronic and thermal Enthalpies -899.635990 Eh
Sum of electronic and thermal Free Energies -899.709213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3462 -1.5895 -0.2381 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1301 -140.8693 -139.9108 -4.1350 1.5278 -0.4805

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