GENERAL INFO

Title: 000294442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190035
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: -1302.57662223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6964 0.1131 -0.2888 0.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3513 -146.8502 -170.3916 -5.4239 0.7277 -3.4368

JOB |

Energies

Energy Value Units
SCF Done: -1302.57663044 Eh
Zero-point correction 0.421935 Eh
Thermal correction to Energy 0.452705 Eh
Thermal correction to Enthalpy 0.453649 Eh
Thermal correction to Gibbs Free Energy 0.356254 Eh
Sum of electronic and zero-point Energies -1302.154696 Eh
Sum of electronic and thermal Energies -1302.123926 Eh
Sum of electronic and thermal Enthalpies -1302.122982 Eh
Sum of electronic and thermal Free Energies -1302.220376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 0.4607 0.4068 0.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3666 -147.6315 -169.5763 -4.4133 -5.2814 3.7443

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