GENERAL INFO

Title: 000018380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -887.909888630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7198 -2.4106 1.1668 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7471 -119.2627 -125.7649 19.0255 -3.8478 1.2479

JOB |

Energies

Energy Value Units
SCF Done: -887.909885899 Eh
Zero-point correction 0.393901 Eh
Thermal correction to Energy 0.416709 Eh
Thermal correction to Enthalpy 0.417653 Eh
Thermal correction to Gibbs Free Energy 0.336371 Eh
Sum of electronic and zero-point Energies -887.515985 Eh
Sum of electronic and thermal Energies -887.493177 Eh
Sum of electronic and thermal Enthalpies -887.492233 Eh
Sum of electronic and thermal Free Energies -887.573515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7072 0.0835 -2.6802 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7891 -123.8608 -121.5584 -4.1106 -19.5889 2.9404

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