GENERAL INFO

Title: 000183063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.75130283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1230 -0.9373 -2.2739 5.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2224 -152.7904 -146.3127 6.4067 -15.1994 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -1192.75127884 Eh
Zero-point correction 0.463681 Eh
Thermal correction to Energy 0.493852 Eh
Thermal correction to Enthalpy 0.494796 Eh
Thermal correction to Gibbs Free Energy 0.398039 Eh
Sum of electronic and zero-point Energies -1192.287598 Eh
Sum of electronic and thermal Energies -1192.257427 Eh
Sum of electronic and thermal Enthalpies -1192.256482 Eh
Sum of electronic and thermal Free Energies -1192.353240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8008 3.0057 -0.4645 5.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9158 -149.6354 -153.7359 -12.7512 12.6903 -0.2404

Report data Creative Commons License
This HTML file Creative Commons License