GENERAL INFO

Title: 000244716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O7
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: -1302.65671234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2539 1.3637 -3.3360 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2907 -161.6688 -156.4089 -0.4823 -2.3381 -7.4613

JOB |

Energies

Energy Value Units
SCF Done: -1302.65669463 Eh
Zero-point correction 0.423960 Eh
Thermal correction to Energy 0.454244 Eh
Thermal correction to Enthalpy 0.455189 Eh
Thermal correction to Gibbs Free Energy 0.359770 Eh
Sum of electronic and zero-point Energies -1302.232734 Eh
Sum of electronic and thermal Energies -1302.202450 Eh
Sum of electronic and thermal Enthalpies -1302.201506 Eh
Sum of electronic and thermal Free Energies -1302.296924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6741 -0.3391 -3.2876 4.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3294 -165.8378 -153.0123 3.4198 -1.9346 3.3003

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