GENERAL INFO

Title: 000099938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63174
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: -1300.23714745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3098 2.8325 1.4332 8.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0428 -156.1543 -151.1033 -2.9364 -10.0658 -13.5516

JOB |

Energies

Energy Value Units
SCF Done: -1300.23720429 Eh
Zero-point correction 0.383594 Eh
Thermal correction to Energy 0.410043 Eh
Thermal correction to Enthalpy 0.410987 Eh
Thermal correction to Gibbs Free Energy 0.325792 Eh
Sum of electronic and zero-point Energies -1299.853610 Eh
Sum of electronic and thermal Energies -1299.827161 Eh
Sum of electronic and thermal Enthalpies -1299.826217 Eh
Sum of electronic and thermal Free Energies -1299.911412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6704 -4.4289 -0.8257 8.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2011 -156.4437 -150.5208 -4.8815 -16.4920 1.9386

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