GENERAL INFO

Title: 000141710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.867433231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -0.8881 -1.4807 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2930 -102.3382 -111.4651 -3.8683 -1.5911 -5.1482

JOB |

Energies

Energy Value Units
SCF Done: -737.867425524 Eh
Zero-point correction 0.404817 Eh
Thermal correction to Energy 0.423904 Eh
Thermal correction to Enthalpy 0.424849 Eh
Thermal correction to Gibbs Free Energy 0.357772 Eh
Sum of electronic and zero-point Energies -737.462609 Eh
Sum of electronic and thermal Energies -737.443521 Eh
Sum of electronic and thermal Enthalpies -737.442577 Eh
Sum of electronic and thermal Free Energies -737.509654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 0.8607 -1.4940 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6129 -102.9013 -111.6674 -3.8721 1.2032 5.2037

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