GENERAL INFO

Title: 000239013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O5
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: -997.763011494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0185 0.5032 -0.6601 2.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1444 -113.2565 -127.9898 1.8630 -3.7750 2.6049

JOB |

Energies

Energy Value Units
SCF Done: -997.762965134 Eh
Zero-point correction 0.352613 Eh
Thermal correction to Energy 0.375425 Eh
Thermal correction to Enthalpy 0.376370 Eh
Thermal correction to Gibbs Free Energy 0.294008 Eh
Sum of electronic and zero-point Energies -997.410353 Eh
Sum of electronic and thermal Energies -997.387540 Eh
Sum of electronic and thermal Enthalpies -997.386596 Eh
Sum of electronic and thermal Free Energies -997.468957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9043 0.8097 -0.6946 2.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5927 -112.0477 -128.9776 2.1554 -2.4915 -1.8535

Report data Creative Commons License
This HTML file Creative Commons License