GENERAL INFO

Title: 000272115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O7
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: -1454.90784071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 -1.9120 1.7524 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0904 -160.5687 -185.3987 0.6467 6.1289 -1.2213

JOB |

Energies

Energy Value Units
SCF Done: -1454.90785830 Eh
Zero-point correction 0.450524 Eh
Thermal correction to Energy 0.479869 Eh
Thermal correction to Enthalpy 0.480813 Eh
Thermal correction to Gibbs Free Energy 0.385246 Eh
Sum of electronic and zero-point Energies -1454.457334 Eh
Sum of electronic and thermal Energies -1454.427989 Eh
Sum of electronic and thermal Enthalpies -1454.427045 Eh
Sum of electronic and thermal Free Energies -1454.522613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7201 -1.5582 -1.6729 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9078 -160.0935 -185.8175 -2.8724 4.9042 0.8121

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