GENERAL INFO

Title: 000175708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -774.708006375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7670 -1.7056 -1.2510 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6128 -114.2505 -110.6725 8.2121 3.4070 -1.5118

JOB |

Energies

Energy Value Units
SCF Done: -774.708007031 Eh
Zero-point correction 0.387764 Eh
Thermal correction to Energy 0.406573 Eh
Thermal correction to Enthalpy 0.407517 Eh
Thermal correction to Gibbs Free Energy 0.340285 Eh
Sum of electronic and zero-point Energies -774.320243 Eh
Sum of electronic and thermal Energies -774.301434 Eh
Sum of electronic and thermal Enthalpies -774.300490 Eh
Sum of electronic and thermal Free Energies -774.367722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 1.9948 -0.7765 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9734 -115.3950 -110.1441 8.3990 -1.0476 0.5158

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