GENERAL INFO

Title: 000125856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.65388760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3068 1.3599 -2.3439 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4288 -137.6892 -154.7050 -11.0856 -23.2177 1.7461

JOB |

Energies

Energy Value Units
SCF Done: -1117.65393241 Eh
Zero-point correction 0.469032 Eh
Thermal correction to Energy 0.493653 Eh
Thermal correction to Enthalpy 0.494597 Eh
Thermal correction to Gibbs Free Energy 0.416939 Eh
Sum of electronic and zero-point Energies -1117.184901 Eh
Sum of electronic and thermal Energies -1117.160279 Eh
Sum of electronic and thermal Enthalpies -1117.159335 Eh
Sum of electronic and thermal Free Energies -1117.236993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2990 -1.2921 2.3927 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7716 -137.6768 -154.9797 11.4735 23.1986 1.3459

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