GENERAL INFO

Title: 000092046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -861.975102544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 2.6502 1.2524 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4128 -145.5847 -142.9606 11.1620 5.7110 1.0189

JOB |

Energies

Energy Value Units
SCF Done: -861.975052482 Eh
Zero-point correction 0.339438 Eh
Thermal correction to Energy 0.358543 Eh
Thermal correction to Enthalpy 0.359488 Eh
Thermal correction to Gibbs Free Energy 0.288682 Eh
Sum of electronic and zero-point Energies -861.635615 Eh
Sum of electronic and thermal Energies -861.616509 Eh
Sum of electronic and thermal Enthalpies -861.615565 Eh
Sum of electronic and thermal Free Energies -861.686370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 2.7260 0.9140 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8217 -140.6767 -143.2516 10.9349 3.5830 2.0899

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