GENERAL INFO

Title: 000002889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 6
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: -1261.92941257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5150 -4.1960 -0.6753 4.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5853 -154.7017 -153.0620 -23.4355 15.8774 -2.3247

JOB |

Energies

Energy Value Units
SCF Done: -1261.92930152 Eh
Zero-point correction 0.360489 Eh
Thermal correction to Energy 0.386239 Eh
Thermal correction to Enthalpy 0.387184 Eh
Thermal correction to Gibbs Free Energy 0.301362 Eh
Sum of electronic and zero-point Energies -1261.568813 Eh
Sum of electronic and thermal Energies -1261.543062 Eh
Sum of electronic and thermal Enthalpies -1261.542118 Eh
Sum of electronic and thermal Free Energies -1261.627940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 -4.2421 0.0568 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5241 -154.6209 -149.8656 -19.7490 21.0312 -2.7428

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