GENERAL INFO

Title: 000103543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 Br 1 O 2
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: -751.817048746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6751 -0.4731 1.4489 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2826 -120.4803 -123.0287 3.6169 -2.3530 4.2883

JOB |

Energies

Energy Value Units
SCF Done: -751.817042562 Eh
Zero-point correction 0.416953 Eh
Thermal correction to Energy 0.439032 Eh
Thermal correction to Enthalpy 0.439976 Eh
Thermal correction to Gibbs Free Energy 0.359505 Eh
Sum of electronic and zero-point Energies -751.400089 Eh
Sum of electronic and thermal Energies -751.378011 Eh
Sum of electronic and thermal Enthalpies -751.377067 Eh
Sum of electronic and thermal Free Energies -751.457538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6878 0.2625 1.4780 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3420 -117.5192 -125.8120 2.1596 -0.7761 1.3251

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