GENERAL INFO

Title: 000030574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 Br 1 O 1
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: -907.397586663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5855 3.1487 1.0795 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1885 -168.0860 -147.0936 -5.2556 -0.7129 -4.3403

JOB |

Energies

Energy Value Units
SCF Done: -907.397377123 Eh
Zero-point correction 0.490160 Eh
Thermal correction to Energy 0.514822 Eh
Thermal correction to Enthalpy 0.515766 Eh
Thermal correction to Gibbs Free Energy 0.431150 Eh
Sum of electronic and zero-point Energies -906.907217 Eh
Sum of electronic and thermal Energies -906.882555 Eh
Sum of electronic and thermal Enthalpies -906.881611 Eh
Sum of electronic and thermal Free Energies -906.966227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 -2.8001 1.1059 4.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4298 -163.0283 -147.2252 -5.0508 0.9265 3.8708

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