GENERAL INFO

Title: 000228597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O8
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: -1490.69943828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2096 -2.4057 -1.9197 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2827 -169.7656 -176.4489 -22.3374 -8.1694 -11.5628

JOB |

Energies

Energy Value Units
SCF Done: -1490.69936367 Eh
Zero-point correction 0.426970 Eh
Thermal correction to Energy 0.456861 Eh
Thermal correction to Enthalpy 0.457805 Eh
Thermal correction to Gibbs Free Energy 0.365429 Eh
Sum of electronic and zero-point Energies -1490.272394 Eh
Sum of electronic and thermal Energies -1490.242503 Eh
Sum of electronic and thermal Enthalpies -1490.241559 Eh
Sum of electronic and thermal Free Energies -1490.333935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8793 -2.5244 2.2594 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3040 -171.3797 -179.4346 20.4735 -8.3983 12.7252

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