GENERAL INFO

Title: 000128336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1056.51519370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 0.0970 4.1626 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5529 -154.4123 -165.9223 2.1833 0.8867 1.1159

JOB |

Energies

Energy Value Units
SCF Done: -1056.51506492 Eh
Zero-point correction 0.480129 Eh
Thermal correction to Energy 0.504050 Eh
Thermal correction to Enthalpy 0.504994 Eh
Thermal correction to Gibbs Free Energy 0.425617 Eh
Sum of electronic and zero-point Energies -1056.034936 Eh
Sum of electronic and thermal Energies -1056.011015 Eh
Sum of electronic and thermal Enthalpies -1056.010071 Eh
Sum of electronic and thermal Free Energies -1056.089448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3467 0.4750 4.1268 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9811 -155.6983 -165.0132 8.6964 4.5405 -2.1440

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