GENERAL INFO

Title: 000134233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74558
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: -1056.52199055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2882 -1.8329 1.4257 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2027 -157.9499 -161.3336 -7.7459 -25.0428 0.6912

JOB |

Energies

Energy Value Units
SCF Done: -1056.52224826 Eh
Zero-point correction 0.480715 Eh
Thermal correction to Energy 0.505248 Eh
Thermal correction to Enthalpy 0.506192 Eh
Thermal correction to Gibbs Free Energy 0.424559 Eh
Sum of electronic and zero-point Energies -1056.041534 Eh
Sum of electronic and thermal Energies -1056.017000 Eh
Sum of electronic and thermal Enthalpies -1056.016056 Eh
Sum of electronic and thermal Free Energies -1056.097689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 2.3212 0.9007 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0679 -157.5453 -163.0801 5.1089 27.5109 -5.0314

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