GENERAL INFO

Title: 000294400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O5
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: -958.502733462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 2.4086 -1.4962 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0310 -114.4065 -115.5148 -5.8559 2.6387 -0.4324

JOB |

Energies

Energy Value Units
SCF Done: -958.502808553 Eh
Zero-point correction 0.322996 Eh
Thermal correction to Energy 0.344419 Eh
Thermal correction to Enthalpy 0.345364 Eh
Thermal correction to Gibbs Free Energy 0.271628 Eh
Sum of electronic and zero-point Energies -958.179813 Eh
Sum of electronic and thermal Energies -958.158389 Eh
Sum of electronic and thermal Enthalpies -958.157445 Eh
Sum of electronic and thermal Free Energies -958.231181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8635 2.6217 0.7190 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0726 -119.2213 -114.9860 2.1831 2.5230 0.2896

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