GENERAL INFO

Title: 000106437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -893.632733826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 -0.2727 0.7278 0.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1375 -131.5955 -133.0969 0.3113 -1.3098 0.5734

JOB |

Energies

Energy Value Units
SCF Done: -893.632650439 Eh
Zero-point correction 0.486215 Eh
Thermal correction to Energy 0.512797 Eh
Thermal correction to Enthalpy 0.513741 Eh
Thermal correction to Gibbs Free Energy 0.424072 Eh
Sum of electronic and zero-point Energies -893.146435 Eh
Sum of electronic and thermal Energies -893.119853 Eh
Sum of electronic and thermal Enthalpies -893.118909 Eh
Sum of electronic and thermal Free Energies -893.208578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -0.2112 -0.7457 0.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1477 -131.4782 -133.1188 -0.4693 -1.2986 -0.3682

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