GENERAL INFO

Title: 000117440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 9
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: -1450.53743464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3786 1.6819 3.3159 3.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0312 -153.8341 -163.3222 10.5031 -3.6125 6.4580

JOB |

Energies

Energy Value Units
SCF Done: -1450.53741024 Eh
Zero-point correction 0.393507 Eh
Thermal correction to Energy 0.420983 Eh
Thermal correction to Enthalpy 0.421927 Eh
Thermal correction to Gibbs Free Energy 0.334106 Eh
Sum of electronic and zero-point Energies -1450.143904 Eh
Sum of electronic and thermal Energies -1450.116427 Eh
Sum of electronic and thermal Enthalpies -1450.115483 Eh
Sum of electronic and thermal Free Energies -1450.203304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5481 -2.6917 -2.8592 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5305 -174.6926 -166.5900 -4.4604 -2.9129 8.8323

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