GENERAL INFO

Title: 000157986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Br 1 O 4
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: -1054.29923320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 -2.0798 -1.2601 2.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4295 -148.2227 -159.1360 -0.6864 2.7437 10.5029

JOB |

Energies

Energy Value Units
SCF Done: -1054.29924958 Eh
Zero-point correction 0.441772 Eh
Thermal correction to Energy 0.470471 Eh
Thermal correction to Enthalpy 0.471415 Eh
Thermal correction to Gibbs Free Energy 0.375392 Eh
Sum of electronic and zero-point Energies -1053.857477 Eh
Sum of electronic and thermal Energies -1053.828778 Eh
Sum of electronic and thermal Enthalpies -1053.827834 Eh
Sum of electronic and thermal Free Energies -1053.923857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2569 -1.8634 -1.4725 2.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2619 -151.7615 -154.1199 -1.8605 5.2172 12.0971

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