GENERAL INFO

Title: 000183081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 4
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: -923.806018430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1666 -2.9015 -0.5288 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7977 -124.6799 -116.7665 4.1288 4.7610 -5.3395

JOB |

Energies

Energy Value Units
SCF Done: -923.806017544 Eh
Zero-point correction 0.372357 Eh
Thermal correction to Energy 0.392856 Eh
Thermal correction to Enthalpy 0.393800 Eh
Thermal correction to Gibbs Free Energy 0.323563 Eh
Sum of electronic and zero-point Energies -923.433661 Eh
Sum of electronic and thermal Energies -923.413161 Eh
Sum of electronic and thermal Enthalpies -923.412217 Eh
Sum of electronic and thermal Free Energies -923.482454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3881 -1.1762 2.5115 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0030 -119.1559 -121.6801 5.7164 -2.9850 5.5814

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