GENERAL INFO

Title: 000043679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28150
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: -1300.23679129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6201 5.8483 -1.4239 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1977 -156.9105 -157.4444 3.1147 6.0477 -17.2757

JOB |

Energies

Energy Value Units
SCF Done: -1300.23676685 Eh
Zero-point correction 0.383113 Eh
Thermal correction to Energy 0.409681 Eh
Thermal correction to Enthalpy 0.410625 Eh
Thermal correction to Gibbs Free Energy 0.323790 Eh
Sum of electronic and zero-point Energies -1299.853654 Eh
Sum of electronic and thermal Energies -1299.827086 Eh
Sum of electronic and thermal Enthalpies -1299.826142 Eh
Sum of electronic and thermal Free Energies -1299.912976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5788 5.8898 -1.3550 7.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8434 -142.3005 -170.8694 -0.3672 6.5831 9.2226

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