GENERAL INFO

Title: 000232045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139482
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: -958.507106920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4014 0.7462 -0.3370 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9099 -105.9322 -118.3605 1.4562 -6.0771 -1.8069

JOB |

Energies

Energy Value Units
SCF Done: -958.507023191 Eh
Zero-point correction 0.323903 Eh
Thermal correction to Energy 0.345579 Eh
Thermal correction to Enthalpy 0.346523 Eh
Thermal correction to Gibbs Free Energy 0.270140 Eh
Sum of electronic and zero-point Energies -958.183120 Eh
Sum of electronic and thermal Energies -958.161444 Eh
Sum of electronic and thermal Enthalpies -958.160500 Eh
Sum of electronic and thermal Free Energies -958.236884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5293 0.4250 -0.3432 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7681 -102.4239 -117.9372 2.6876 2.8177 5.8399

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