GENERAL INFO

Title: 000287462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29BrO
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: -790.836621830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7849 0.5686 -0.2614 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1360 -132.1483 -134.4570 -1.4283 2.0395 -2.4722

JOB |

Energies

Energy Value Units
SCF Done: -790.836722722 Eh
Zero-point correction 0.427003 Eh
Thermal correction to Energy 0.450954 Eh
Thermal correction to Enthalpy 0.451898 Eh
Thermal correction to Gibbs Free Energy 0.368286 Eh
Sum of electronic and zero-point Energies -790.409719 Eh
Sum of electronic and thermal Energies -790.385769 Eh
Sum of electronic and thermal Enthalpies -790.384825 Eh
Sum of electronic and thermal Free Energies -790.468436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7690 -0.7143 -0.0025 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4609 -130.6437 -136.0065 1.6513 -0.0164 -0.0815

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