GENERAL INFO

Title: 000100219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 1 O 3
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: -822.174270264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9353 1.6028 1.2343 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7254 -119.4498 -122.1229 8.4667 -0.9237 -4.8325

JOB |

Energies

Energy Value Units
SCF Done: -822.174256781 Eh
Zero-point correction 0.331754 Eh
Thermal correction to Energy 0.350457 Eh
Thermal correction to Enthalpy 0.351401 Eh
Thermal correction to Gibbs Free Energy 0.285605 Eh
Sum of electronic and zero-point Energies -821.842503 Eh
Sum of electronic and thermal Energies -821.823800 Eh
Sum of electronic and thermal Enthalpies -821.822855 Eh
Sum of electronic and thermal Free Energies -821.888652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7820 -1.8294 1.3902 4.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7728 -120.8360 -120.8454 10.8826 -2.7677 5.4510

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