GENERAL INFO

Title: 000229030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O6
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: -1078.83923570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8352 0.0640 0.0169 0.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0922 -111.9360 -142.8111 -0.9942 -0.0994 0.4498

JOB |

Energies

Energy Value Units
SCF Done: -1078.83927472 Eh
Zero-point correction 0.463632 Eh
Thermal correction to Energy 0.491652 Eh
Thermal correction to Enthalpy 0.492596 Eh
Thermal correction to Gibbs Free Energy 0.402128 Eh
Sum of electronic and zero-point Energies -1078.375642 Eh
Sum of electronic and thermal Energies -1078.347623 Eh
Sum of electronic and thermal Enthalpies -1078.346678 Eh
Sum of electronic and thermal Free Energies -1078.437147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.8380 0.0194 0.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8784 -127.1817 -142.8048 -0.1205 0.6237 0.0125

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