GENERAL INFO

Title: 000119418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 5
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: -996.568436663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1619 -0.4691 -1.1025 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1555 -120.7584 -132.9139 2.3044 1.3257 5.8289

JOB |

Energies

Energy Value Units
SCF Done: -996.568422416 Eh
Zero-point correction 0.331026 Eh
Thermal correction to Energy 0.351777 Eh
Thermal correction to Enthalpy 0.352721 Eh
Thermal correction to Gibbs Free Energy 0.282283 Eh
Sum of electronic and zero-point Energies -996.237396 Eh
Sum of electronic and thermal Energies -996.216645 Eh
Sum of electronic and thermal Enthalpies -996.215701 Eh
Sum of electronic and thermal Free Energies -996.286139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 0.4834 -1.0979 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4842 -120.3712 -133.2872 2.7368 -1.0628 -5.4405

Report data Creative Commons License
This HTML file Creative Commons License