GENERAL INFO

Title: 000042295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -959.683480301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2814 -2.2829 1.5478 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3131 -107.8641 -116.0942 -1.6661 2.0485 -3.0617

JOB |

Energies

Energy Value Units
SCF Done: -959.683482549 Eh
Zero-point correction 0.350634 Eh
Thermal correction to Energy 0.369817 Eh
Thermal correction to Enthalpy 0.370761 Eh
Thermal correction to Gibbs Free Energy 0.304772 Eh
Sum of electronic and zero-point Energies -959.332849 Eh
Sum of electronic and thermal Energies -959.313665 Eh
Sum of electronic and thermal Enthalpies -959.312721 Eh
Sum of electronic and thermal Free Energies -959.378710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2748 -2.2882 -1.5620 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2530 -107.8635 -116.0784 1.2474 1.9802 3.1746

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