GENERAL INFO

Title: 000130711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -934.928259252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4189 1.4874 -0.3041 2.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6920 -157.8768 -126.2488 -4.3118 15.9626 -7.5956

JOB |

Energies

Energy Value Units
SCF Done: -934.928230813 Eh
Zero-point correction 0.310267 Eh
Thermal correction to Energy 0.330955 Eh
Thermal correction to Enthalpy 0.331899 Eh
Thermal correction to Gibbs Free Energy 0.257478 Eh
Sum of electronic and zero-point Energies -934.617963 Eh
Sum of electronic and thermal Energies -934.597276 Eh
Sum of electronic and thermal Enthalpies -934.596332 Eh
Sum of electronic and thermal Free Energies -934.670753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5919 1.3180 0.2231 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4634 -156.5507 -127.1571 2.3945 16.8002 7.4398

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