GENERAL INFO

Title: 000057879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.925605953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0699 2.1980 -1.1678 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9050 -123.8250 -120.5069 -7.9257 -5.4991 -1.3332

JOB |

Energies

Energy Value Units
SCF Done: -887.925598341 Eh
Zero-point correction 0.393204 Eh
Thermal correction to Energy 0.416777 Eh
Thermal correction to Enthalpy 0.417722 Eh
Thermal correction to Gibbs Free Energy 0.337859 Eh
Sum of electronic and zero-point Energies -887.532395 Eh
Sum of electronic and thermal Energies -887.508821 Eh
Sum of electronic and thermal Enthalpies -887.507877 Eh
Sum of electronic and thermal Free Energies -887.587739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0470 2.2059 -1.1736 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0141 -124.0397 -120.1930 -7.9400 -5.7299 -1.4270

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