GENERAL INFO

Title: 000146631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 7
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: -1300.19658320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 -0.2058 0.2191 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9654 -139.0036 -158.3622 -6.9538 7.5320 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -1300.19652298 Eh
Zero-point correction 0.382866 Eh
Thermal correction to Energy 0.409454 Eh
Thermal correction to Enthalpy 0.410399 Eh
Thermal correction to Gibbs Free Energy 0.324929 Eh
Sum of electronic and zero-point Energies -1299.813657 Eh
Sum of electronic and thermal Energies -1299.787069 Eh
Sum of electronic and thermal Enthalpies -1299.786124 Eh
Sum of electronic and thermal Free Energies -1299.871594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0198 -0.2044 -0.2247 1.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9605 -140.6852 -156.7032 8.3501 6.7562 -4.7215

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