GENERAL INFO

Title: 000130796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1150.37197821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7382 4.3542 -3.5045 7.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4078 -137.4942 -140.4782 -13.6832 -18.8039 7.3886

JOB |

Energies

Energy Value Units
SCF Done: -1150.37192145 Eh
Zero-point correction 0.403823 Eh
Thermal correction to Energy 0.429436 Eh
Thermal correction to Enthalpy 0.430381 Eh
Thermal correction to Gibbs Free Energy 0.347803 Eh
Sum of electronic and zero-point Energies -1149.968098 Eh
Sum of electronic and thermal Energies -1149.942485 Eh
Sum of electronic and thermal Enthalpies -1149.941541 Eh
Sum of electronic and thermal Free Energies -1150.024118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7684 5.1510 2.1013 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7219 -141.7029 -135.8164 7.3442 -22.0845 -7.0810

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