GENERAL INFO

Title: 000221300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5
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: -920.455828288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8311 -3.8109 2.0683 7.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3259 -107.8111 -115.4636 14.0988 -1.5624 2.4711

JOB |

Energies

Energy Value Units
SCF Done: -920.455820657 Eh
Zero-point correction 0.316824 Eh
Thermal correction to Energy 0.338205 Eh
Thermal correction to Enthalpy 0.339149 Eh
Thermal correction to Gibbs Free Energy 0.265336 Eh
Sum of electronic and zero-point Energies -920.138997 Eh
Sum of electronic and thermal Energies -920.117616 Eh
Sum of electronic and thermal Enthalpies -920.116672 Eh
Sum of electronic and thermal Free Energies -920.190484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0831 -3.4150 2.0336 7.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9387 -105.5261 -115.3804 13.2884 -1.3016 4.4965

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