GENERAL INFO

Title: 000122500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.719309571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9955 -0.1221 -2.4010 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6253 -120.8387 -110.9632 2.0949 12.9074 0.3923

JOB |

Energies

Energy Value Units
SCF Done: -812.719307232 Eh
Zero-point correction 0.388510 Eh
Thermal correction to Energy 0.410725 Eh
Thermal correction to Enthalpy 0.411669 Eh
Thermal correction to Gibbs Free Energy 0.333833 Eh
Sum of electronic and zero-point Energies -812.330797 Eh
Sum of electronic and thermal Energies -812.308583 Eh
Sum of electronic and thermal Enthalpies -812.307638 Eh
Sum of electronic and thermal Free Energies -812.385475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 0.1120 2.4051 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6250 -120.8681 -110.9539 -2.1011 -12.9927 0.1087

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