GENERAL INFO

Title: 000222802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.64966481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6805 -1.3542 0.0941 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4865 -138.3825 -152.7406 -11.9985 -19.2746 -8.9015

JOB |

Energies

Energy Value Units
SCF Done: -1117.64971219 Eh
Zero-point correction 0.469229 Eh
Thermal correction to Energy 0.493792 Eh
Thermal correction to Enthalpy 0.494736 Eh
Thermal correction to Gibbs Free Energy 0.417324 Eh
Sum of electronic and zero-point Energies -1117.180483 Eh
Sum of electronic and thermal Energies -1117.155921 Eh
Sum of electronic and thermal Enthalpies -1117.154976 Eh
Sum of electronic and thermal Free Energies -1117.232388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6581 1.4008 -0.2179 3.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9697 -139.8842 -151.1903 14.2089 17.9362 -9.8434

Report data Creative Commons License
This HTML file Creative Commons License