GENERAL INFO

Title: 000108821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 4
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: -886.930108124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -0.2562 -2.6323 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5229 -116.1082 -125.2685 1.9108 -1.8553 0.1820

JOB |

Energies

Energy Value Units
SCF Done: -886.930119855 Eh
Zero-point correction 0.382872 Eh
Thermal correction to Energy 0.406069 Eh
Thermal correction to Enthalpy 0.407014 Eh
Thermal correction to Gibbs Free Energy 0.328553 Eh
Sum of electronic and zero-point Energies -886.547248 Eh
Sum of electronic and thermal Energies -886.524050 Eh
Sum of electronic and thermal Enthalpies -886.523106 Eh
Sum of electronic and thermal Free Energies -886.601566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2272 -0.0544 -2.6366 2.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0179 -108.7247 -125.4671 -10.7990 -1.6348 1.4484

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