GENERAL INFO

Title: 000159972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -979.206989713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7266 -4.7131 -1.2676 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1030 -149.3806 -145.2539 -11.4332 4.8104 2.0225

JOB |

Energies

Energy Value Units
SCF Done: -979.207124886 Eh
Zero-point correction 0.445833 Eh
Thermal correction to Energy 0.468745 Eh
Thermal correction to Enthalpy 0.469689 Eh
Thermal correction to Gibbs Free Energy 0.395007 Eh
Sum of electronic and zero-point Energies -978.761292 Eh
Sum of electronic and thermal Energies -978.738380 Eh
Sum of electronic and thermal Enthalpies -978.737436 Eh
Sum of electronic and thermal Free Energies -978.812118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4264 -3.6011 -1.5296 7.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6290 -144.3367 -145.0652 1.6387 4.9269 1.6293

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