GENERAL INFO

Title: 000008042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.566326905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0420 0.2664 -1.3208 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1403 -116.4677 -124.7974 5.6375 -4.4075 1.8143

JOB |

Energies

Energy Value Units
SCF Done: -817.566309572 Eh
Zero-point correction 0.477224 Eh
Thermal correction to Energy 0.501901 Eh
Thermal correction to Enthalpy 0.502846 Eh
Thermal correction to Gibbs Free Energy 0.418026 Eh
Sum of electronic and zero-point Energies -817.089086 Eh
Sum of electronic and thermal Energies -817.064408 Eh
Sum of electronic and thermal Enthalpies -817.063464 Eh
Sum of electronic and thermal Free Energies -817.148284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 0.2256 -1.3248 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8563 -116.5151 -124.9308 5.4428 -4.5818 1.7334

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