GENERAL INFO

Title: 000221726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O5
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: -1038.16050885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 3.8077 -1.1900 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3577 -133.5617 -127.0016 -7.2756 -0.6745 6.0038

JOB |

Energies

Energy Value Units
SCF Done: -1038.16050301 Eh
Zero-point correction 0.402786 Eh
Thermal correction to Energy 0.426506 Eh
Thermal correction to Enthalpy 0.427451 Eh
Thermal correction to Gibbs Free Energy 0.346952 Eh
Sum of electronic and zero-point Energies -1037.757717 Eh
Sum of electronic and thermal Energies -1037.733997 Eh
Sum of electronic and thermal Enthalpies -1037.733052 Eh
Sum of electronic and thermal Free Energies -1037.813551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 -3.5650 1.1816 3.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3965 -126.8151 -127.0468 8.5486 -1.2333 4.7692

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