GENERAL INFO

Title: 000284198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O3
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: -814.189498908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 1.0650 0.5878 1.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3003 -115.3470 -107.8983 9.9171 0.1490 0.3779

JOB |

Energies

Energy Value Units
SCF Done: -814.189432437 Eh
Zero-point correction 0.426462 Eh
Thermal correction to Energy 0.449941 Eh
Thermal correction to Enthalpy 0.450885 Eh
Thermal correction to Gibbs Free Energy 0.367406 Eh
Sum of electronic and zero-point Energies -813.762971 Eh
Sum of electronic and thermal Energies -813.739492 Eh
Sum of electronic and thermal Enthalpies -813.738548 Eh
Sum of electronic and thermal Free Energies -813.822026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 1.1971 -0.1999 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5039 -114.0682 -108.7495 -9.4836 -2.8549 -2.1747

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