GENERAL INFO

Title: 000146603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1490.69184553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 0.7106 5.0628 5.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0030 -159.8119 -173.7278 5.0361 4.0214 8.2890

JOB |

Energies

Energy Value Units
SCF Done: -1490.69170649 Eh
Zero-point correction 0.425548 Eh
Thermal correction to Energy 0.456672 Eh
Thermal correction to Enthalpy 0.457617 Eh
Thermal correction to Gibbs Free Energy 0.357714 Eh
Sum of electronic and zero-point Energies -1490.266158 Eh
Sum of electronic and thermal Energies -1490.235034 Eh
Sum of electronic and thermal Enthalpies -1490.234090 Eh
Sum of electronic and thermal Free Energies -1490.333993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 0.5104 4.8210 5.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0332 -156.0329 -176.7569 -4.5419 -1.3610 4.7828

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