GENERAL INFO

Title: 000241779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146949
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: -996.548554230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9172 -0.5591 4.0479 4.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6448 -117.5118 -126.7732 11.0700 -0.2847 5.2031

JOB |

Energies

Energy Value Units
SCF Done: -996.548524749 Eh
Zero-point correction 0.327671 Eh
Thermal correction to Energy 0.349397 Eh
Thermal correction to Enthalpy 0.350341 Eh
Thermal correction to Gibbs Free Energy 0.277706 Eh
Sum of electronic and zero-point Energies -996.220854 Eh
Sum of electronic and thermal Energies -996.199128 Eh
Sum of electronic and thermal Enthalpies -996.198184 Eh
Sum of electronic and thermal Free Energies -996.270819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9515 0.6853 4.0122 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2400 -120.7320 -126.2649 12.3797 -1.2474 -5.7451

Report data Creative Commons License
This HTML file Creative Commons License