GENERAL INFO

Title: 000114980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -958.404988833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3139 1.0001 2.6612 6.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0349 -123.9939 -112.0860 -11.4464 5.7092 -0.7411

JOB |

Energies

Energy Value Units
SCF Done: -958.405008000 Eh
Zero-point correction 0.324787 Eh
Thermal correction to Energy 0.344406 Eh
Thermal correction to Enthalpy 0.345350 Eh
Thermal correction to Gibbs Free Energy 0.278062 Eh
Sum of electronic and zero-point Energies -958.080221 Eh
Sum of electronic and thermal Energies -958.060602 Eh
Sum of electronic and thermal Enthalpies -958.059658 Eh
Sum of electronic and thermal Free Energies -958.126946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2934 0.8573 2.7499 6.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0136 -123.7269 -112.2057 -12.1274 5.2527 -1.0915

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