GENERAL INFO

Title: 000228767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.915393027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -4.1028 0.2508 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8870 -119.0489 -123.2261 19.7520 -1.1666 -0.6785

JOB |

Energies

Energy Value Units
SCF Done: -887.915431350 Eh
Zero-point correction 0.394668 Eh
Thermal correction to Energy 0.417505 Eh
Thermal correction to Enthalpy 0.418449 Eh
Thermal correction to Gibbs Free Energy 0.338874 Eh
Sum of electronic and zero-point Energies -887.520764 Eh
Sum of electronic and thermal Energies -887.497926 Eh
Sum of electronic and thermal Enthalpies -887.496982 Eh
Sum of electronic and thermal Free Energies -887.576558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2971 4.1126 0.1187 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5794 -120.0050 -123.2639 20.8442 0.5536 0.5550

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