GENERAL INFO

Title: 000293255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17BrO
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: -897.838720409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 -1.1146 -3.0060 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0590 -142.5250 -138.6860 0.6151 3.3913 -8.5607

JOB |

Energies

Energy Value Units
SCF Done: -897.838646696 Eh
Zero-point correction 0.312942 Eh
Thermal correction to Energy 0.332903 Eh
Thermal correction to Enthalpy 0.333847 Eh
Thermal correction to Gibbs Free Energy 0.260622 Eh
Sum of electronic and zero-point Energies -897.525704 Eh
Sum of electronic and thermal Energies -897.505744 Eh
Sum of electronic and thermal Enthalpies -897.504799 Eh
Sum of electronic and thermal Free Energies -897.578025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3186 1.4055 3.0080 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7537 -142.6385 -136.3630 -2.7079 -4.6936 -6.5580

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