GENERAL INFO

Title: 000222178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O5
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: -1003.72657752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -2.5129 -2.1521 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4415 -143.6605 -126.0645 5.1639 4.4080 -8.4393

JOB |

Energies

Energy Value Units
SCF Done: -1003.72654326 Eh
Zero-point correction 0.461932 Eh
Thermal correction to Energy 0.489486 Eh
Thermal correction to Enthalpy 0.490431 Eh
Thermal correction to Gibbs Free Energy 0.394778 Eh
Sum of electronic and zero-point Energies -1003.264611 Eh
Sum of electronic and thermal Energies -1003.237057 Eh
Sum of electronic and thermal Enthalpies -1003.236113 Eh
Sum of electronic and thermal Free Energies -1003.331765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 2.8253 1.7215 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5445 -145.9093 -123.8669 -5.5196 -3.3822 -5.2637

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