GENERAL INFO

Title: 000099801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 7
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: -1073.10936005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2657 2.5332 2.4305 3.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3913 -113.0020 -128.9462 -3.9199 -0.0393 -4.0154

JOB |

Energies

Energy Value Units
SCF Done: -1073.10924636 Eh
Zero-point correction 0.367157 Eh
Thermal correction to Energy 0.392461 Eh
Thermal correction to Enthalpy 0.393405 Eh
Thermal correction to Gibbs Free Energy 0.307645 Eh
Sum of electronic and zero-point Energies -1072.742090 Eh
Sum of electronic and thermal Energies -1072.716785 Eh
Sum of electronic and thermal Enthalpies -1072.715841 Eh
Sum of electronic and thermal Free Energies -1072.801602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -2.3591 2.4671 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1496 -116.2937 -129.3573 2.5886 -4.1165 2.4558

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