GENERAL INFO

Title: 000191872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114832
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: -1150.41443789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3113 -2.8533 1.6694 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3475 -133.8447 -135.7888 12.2615 -1.9439 1.2423

JOB |

Energies

Energy Value Units
SCF Done: -1150.41442687 Eh
Zero-point correction 0.406234 Eh
Thermal correction to Energy 0.430048 Eh
Thermal correction to Enthalpy 0.430992 Eh
Thermal correction to Gibbs Free Energy 0.352716 Eh
Sum of electronic and zero-point Energies -1150.008193 Eh
Sum of electronic and thermal Energies -1149.984379 Eh
Sum of electronic and thermal Enthalpies -1149.983435 Eh
Sum of electronic and thermal Free Energies -1150.061711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5042 3.0489 0.8376 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5389 -136.2976 -135.1242 11.4864 -1.7266 -2.1569

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