GENERAL INFO

Title: 000004001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -823.287217000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4816 2.8207 -0.2328 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1673 -121.5275 -124.6058 -11.5926 -1.9277 0.7512

JOB |

Energies

Energy Value Units
SCF Done: -823.287251140 Eh
Zero-point correction 0.352816 Eh
Thermal correction to Energy 0.372361 Eh
Thermal correction to Enthalpy 0.373306 Eh
Thermal correction to Gibbs Free Energy 0.305360 Eh
Sum of electronic and zero-point Energies -822.934436 Eh
Sum of electronic and thermal Energies -822.914890 Eh
Sum of electronic and thermal Enthalpies -822.913946 Eh
Sum of electronic and thermal Free Energies -822.981891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -2.8404 -0.2688 3.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8871 -121.4621 -124.7209 -13.5827 2.2830 -0.7046

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