GENERAL INFO

Title: 000209755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 6
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: -1035.97529614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -0.4439 -2.3641 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3592 -119.8812 -129.4441 2.7137 2.6827 -5.4747

JOB |

Energies

Energy Value Units
SCF Done: -1035.97523004 Eh
Zero-point correction 0.371311 Eh
Thermal correction to Energy 0.394040 Eh
Thermal correction to Enthalpy 0.394984 Eh
Thermal correction to Gibbs Free Energy 0.317072 Eh
Sum of electronic and zero-point Energies -1035.603920 Eh
Sum of electronic and thermal Energies -1035.581190 Eh
Sum of electronic and thermal Enthalpies -1035.580246 Eh
Sum of electronic and thermal Free Energies -1035.658158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 0.2841 -2.3929 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5984 -120.7493 -130.3707 2.4439 -0.9496 5.5692

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