GENERAL INFO

Title: 000155319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 5
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: -1038.18555316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4927 1.6686 -2.4211 3.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6415 -126.9368 -133.8923 -8.1811 -17.8592 -6.5021

JOB |

Energies

Energy Value Units
SCF Done: -1038.18560521 Eh
Zero-point correction 0.403797 Eh
Thermal correction to Energy 0.426573 Eh
Thermal correction to Enthalpy 0.427517 Eh
Thermal correction to Gibbs Free Energy 0.354969 Eh
Sum of electronic and zero-point Energies -1037.781808 Eh
Sum of electronic and thermal Energies -1037.759032 Eh
Sum of electronic and thermal Enthalpies -1037.758088 Eh
Sum of electronic and thermal Free Energies -1037.830637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 1.3479 2.5210 3.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9872 -128.8757 -132.0382 10.4506 -16.7435 7.4214

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