GENERAL INFO

Title: 000133609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1019.35118968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1326 1.9367 -0.3484 5.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1841 -158.7131 -159.7067 15.5758 -1.7159 0.4270

JOB |

Energies

Energy Value Units
SCF Done: -1019.35116034 Eh
Zero-point correction 0.472093 Eh
Thermal correction to Energy 0.501166 Eh
Thermal correction to Enthalpy 0.502110 Eh
Thermal correction to Gibbs Free Energy 0.406973 Eh
Sum of electronic and zero-point Energies -1018.879068 Eh
Sum of electronic and thermal Energies -1018.849995 Eh
Sum of electronic and thermal Enthalpies -1018.849051 Eh
Sum of electronic and thermal Free Energies -1018.944187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1464 1.8247 0.6334 5.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1242 -157.6956 -160.1688 -12.1109 -3.5394 -1.1726

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