GENERAL INFO

Title: 000195714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 8
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: -1415.86974309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0508 -1.7006 1.3251 2.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4228 -176.7662 -175.3111 37.7512 -10.1728 -5.3875

JOB |

Energies

Energy Value Units
SCF Done: -1415.86986754 Eh
Zero-point correction 0.438809 Eh
Thermal correction to Energy 0.467644 Eh
Thermal correction to Enthalpy 0.468588 Eh
Thermal correction to Gibbs Free Energy 0.377424 Eh
Sum of electronic and zero-point Energies -1415.431058 Eh
Sum of electronic and thermal Energies -1415.402224 Eh
Sum of electronic and thermal Enthalpies -1415.401280 Eh
Sum of electronic and thermal Free Energies -1415.492443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 1.9735 -0.8689 2.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1602 -172.1779 -182.4152 26.7607 -27.9637 -0.8847

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