GENERAL INFO

Title: 000247996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150888
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: -1117.65926816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5000 -0.4949 -0.1595 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7205 -136.4375 -150.6656 6.5384 23.5489 -6.9045

JOB |

Energies

Energy Value Units
SCF Done: -1117.65915306 Eh
Zero-point correction 0.469419 Eh
Thermal correction to Energy 0.494114 Eh
Thermal correction to Enthalpy 0.495058 Eh
Thermal correction to Gibbs Free Energy 0.416966 Eh
Sum of electronic and zero-point Energies -1117.189734 Eh
Sum of electronic and thermal Energies -1117.165039 Eh
Sum of electronic and thermal Enthalpies -1117.164095 Eh
Sum of electronic and thermal Free Energies -1117.242187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4797 -0.5794 0.1818 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5566 -135.4349 -151.4135 -7.0297 23.1688 6.0308

Report data Creative Commons License
This HTML file Creative Commons License