GENERAL INFO

Title: 000231533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O7
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: -1341.92698894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2119 1.3655 -0.2703 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2960 -145.7478 -179.1477 23.4941 -8.7981 -3.9895

JOB |

Energies

Energy Value Units
SCF Done: -1341.92693990 Eh
Zero-point correction 0.453239 Eh
Thermal correction to Energy 0.484441 Eh
Thermal correction to Enthalpy 0.485385 Eh
Thermal correction to Gibbs Free Energy 0.384812 Eh
Sum of electronic and zero-point Energies -1341.473701 Eh
Sum of electronic and thermal Energies -1341.442499 Eh
Sum of electronic and thermal Enthalpies -1341.441555 Eh
Sum of electronic and thermal Free Energies -1341.542128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1825 -1.3855 0.1758 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4758 -146.6034 -179.0787 -23.8560 8.1798 -2.3124

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