GENERAL INFO

Title: 000074408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 3
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: -812.989295592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 -2.3258 -2.3492 3.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2493 -106.5043 -115.8369 -1.5632 0.2720 -5.7986

JOB |

Energies

Energy Value Units
SCF Done: -812.989311641 Eh
Zero-point correction 0.409710 Eh
Thermal correction to Energy 0.429692 Eh
Thermal correction to Enthalpy 0.430636 Eh
Thermal correction to Gibbs Free Energy 0.360171 Eh
Sum of electronic and zero-point Energies -812.579602 Eh
Sum of electronic and thermal Energies -812.559619 Eh
Sum of electronic and thermal Enthalpies -812.558675 Eh
Sum of electronic and thermal Free Energies -812.629141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 1.9549 -2.3861 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3168 -107.4830 -116.0789 0.5586 -4.2840 3.9703

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