GENERAL INFO

Title: 000030573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20908
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: -907.398613318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5671 -4.0138 -0.8853 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3891 -171.5312 -147.2207 -3.2428 -0.5511 -4.1788

JOB |

Energies

Energy Value Units
SCF Done: -907.398486493 Eh
Zero-point correction 0.490120 Eh
Thermal correction to Energy 0.515912 Eh
Thermal correction to Enthalpy 0.516857 Eh
Thermal correction to Gibbs Free Energy 0.426572 Eh
Sum of electronic and zero-point Energies -906.908366 Eh
Sum of electronic and thermal Energies -906.882574 Eh
Sum of electronic and thermal Enthalpies -906.881630 Eh
Sum of electronic and thermal Free Energies -906.971914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5847 -3.9447 1.1293 4.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1089 -165.3211 -147.8585 4.5347 -0.7947 4.9190

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