GENERAL INFO

Title: 000128598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66013
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: -1192.79868407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 -4.3570 -3.3527 5.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5742 -165.3114 -160.7039 2.7016 -1.0069 2.9981

JOB |

Energies

Energy Value Units
SCF Done: -1192.79861883 Eh
Zero-point correction 0.465775 Eh
Thermal correction to Energy 0.494909 Eh
Thermal correction to Enthalpy 0.495853 Eh
Thermal correction to Gibbs Free Energy 0.403473 Eh
Sum of electronic and zero-point Energies -1192.332844 Eh
Sum of electronic and thermal Energies -1192.303710 Eh
Sum of electronic and thermal Enthalpies -1192.302766 Eh
Sum of electronic and thermal Free Energies -1192.395146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6077 4.6499 3.0126 5.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6601 -165.0272 -161.2766 -3.5903 1.3451 3.0120

Report data Creative Commons License
This HTML file Creative Commons License