GENERAL INFO

Title: 000107317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -962.104062571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 -0.0298 -3.7686 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1188 -116.0543 -127.9745 14.7948 8.6158 -4.3261

JOB |

Energies

Energy Value Units
SCF Done: -962.104058163 Eh
Zero-point correction 0.392890 Eh
Thermal correction to Energy 0.415886 Eh
Thermal correction to Enthalpy 0.416831 Eh
Thermal correction to Gibbs Free Energy 0.333733 Eh
Sum of electronic and zero-point Energies -961.711168 Eh
Sum of electronic and thermal Energies -961.688172 Eh
Sum of electronic and thermal Enthalpies -961.687228 Eh
Sum of electronic and thermal Free Energies -961.770325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 -0.1662 -3.7611 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9608 -118.9074 -127.5387 16.3654 7.6894 -4.8979

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