GENERAL INFO

Title: 000295548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O6
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: -998.011550333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5052 -2.1035 1.1718 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3061 -108.3257 -124.4607 -1.8048 -7.7442 4.3525

JOB |

Energies

Energy Value Units
SCF Done: -998.011552255 Eh
Zero-point correction 0.364726 Eh
Thermal correction to Energy 0.388469 Eh
Thermal correction to Enthalpy 0.389413 Eh
Thermal correction to Gibbs Free Energy 0.308882 Eh
Sum of electronic and zero-point Energies -997.646827 Eh
Sum of electronic and thermal Energies -997.623083 Eh
Sum of electronic and thermal Enthalpies -997.622139 Eh
Sum of electronic and thermal Free Energies -997.702670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 -0.3126 -1.1847 2.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6679 -104.2439 -124.8540 -4.6823 6.1198 0.5383

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