GENERAL INFO

Title: 000194026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -816.350364070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3465 0.9453 0.2004 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9975 -120.3698 -119.1506 -11.6001 -4.2767 0.7553

JOB |

Energies

Energy Value Units
SCF Done: -816.350364365 Eh
Zero-point correction 0.454666 Eh
Thermal correction to Energy 0.479742 Eh
Thermal correction to Enthalpy 0.480686 Eh
Thermal correction to Gibbs Free Energy 0.392893 Eh
Sum of electronic and zero-point Energies -815.895698 Eh
Sum of electronic and thermal Energies -815.870623 Eh
Sum of electronic and thermal Enthalpies -815.869679 Eh
Sum of electronic and thermal Free Energies -815.957471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 -0.9462 -0.1679 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4113 -120.2966 -119.1843 11.8388 3.8820 0.8304

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