GENERAL INFO

Title: 000269308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O5
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: -996.568363890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6776 1.9290 0.1806 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8124 -134.6314 -119.3960 3.4242 9.2774 -1.6558

JOB |

Energies

Energy Value Units
SCF Done: -996.568322156 Eh
Zero-point correction 0.329974 Eh
Thermal correction to Energy 0.351046 Eh
Thermal correction to Enthalpy 0.351990 Eh
Thermal correction to Gibbs Free Energy 0.277452 Eh
Sum of electronic and zero-point Energies -996.238348 Eh
Sum of electronic and thermal Energies -996.217276 Eh
Sum of electronic and thermal Enthalpies -996.216332 Eh
Sum of electronic and thermal Free Energies -996.290871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0199 -1.5740 0.0860 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6309 -131.9850 -120.2803 11.3994 -7.1537 -1.2344

Report data Creative Commons License
This HTML file Creative Commons License