GENERAL INFO

Title: 000125333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 7
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: -1415.60097280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 -2.6646 -0.0373 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2259 -181.9230 -165.8721 -1.3998 9.8326 -4.6394

JOB |

Energies

Energy Value Units
SCF Done: -1415.60104576 Eh
Zero-point correction 0.424286 Eh
Thermal correction to Energy 0.452300 Eh
Thermal correction to Enthalpy 0.453244 Eh
Thermal correction to Gibbs Free Energy 0.365532 Eh
Sum of electronic and zero-point Energies -1415.176759 Eh
Sum of electronic and thermal Energies -1415.148746 Eh
Sum of electronic and thermal Enthalpies -1415.147801 Eh
Sum of electronic and thermal Free Energies -1415.235514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5491 -2.1564 -1.3955 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2127 -172.9909 -175.1749 -7.1269 6.7568 -9.4513

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