GENERAL INFO

Title: 000222407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O3
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: -812.993301012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -1.5021 1.5830 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1501 -115.2426 -111.7609 0.3891 -6.0686 0.2672

JOB |

Energies

Energy Value Units
SCF Done: -812.993269957 Eh
Zero-point correction 0.407101 Eh
Thermal correction to Energy 0.427678 Eh
Thermal correction to Enthalpy 0.428622 Eh
Thermal correction to Gibbs Free Energy 0.353494 Eh
Sum of electronic and zero-point Energies -812.586169 Eh
Sum of electronic and thermal Energies -812.565592 Eh
Sum of electronic and thermal Enthalpies -812.564648 Eh
Sum of electronic and thermal Free Energies -812.639776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2763 1.8427 -1.1700 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5842 -111.4512 -115.6530 6.1146 1.5541 1.8211

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