GENERAL INFO

Title: 000197171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117167
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: -958.400802410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4744 -1.5487 3.2437 5.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8637 -116.3469 -117.9835 5.4122 2.8829 3.1385

JOB |

Energies

Energy Value Units
SCF Done: -958.400767933 Eh
Zero-point correction 0.324684 Eh
Thermal correction to Energy 0.343733 Eh
Thermal correction to Enthalpy 0.344677 Eh
Thermal correction to Gibbs Free Energy 0.279706 Eh
Sum of electronic and zero-point Energies -958.076084 Eh
Sum of electronic and thermal Energies -958.057035 Eh
Sum of electronic and thermal Enthalpies -958.056091 Eh
Sum of electronic and thermal Free Energies -958.121062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4971 1.7108 -3.1291 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2864 -116.6041 -118.1291 -5.9363 -3.0630 2.8940

Report data Creative Commons License
This HTML file Creative Commons License