GENERAL INFO

Title: 000153131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 8
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: -1375.41207981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1987 -7.4166 0.2657 7.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6314 -166.3696 -155.8839 33.1153 14.8554 -6.4190

JOB |

Energies

Energy Value Units
SCF Done: -1375.41211129 Eh
Zero-point correction 0.385299 Eh
Thermal correction to Energy 0.413516 Eh
Thermal correction to Enthalpy 0.414460 Eh
Thermal correction to Gibbs Free Energy 0.321444 Eh
Sum of electronic and zero-point Energies -1375.026813 Eh
Sum of electronic and thermal Energies -1374.998595 Eh
Sum of electronic and thermal Enthalpies -1374.997651 Eh
Sum of electronic and thermal Free Energies -1375.090667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -7.4118 -0.3065 7.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4563 -163.4884 -155.3536 -32.7011 14.8829 4.8072

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