GENERAL INFO

Title: 000074466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 6
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: -1379.64297439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5165 0.5997 2.6262 6.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9676 -147.0527 -164.4211 -7.1359 19.1534 -2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1379.64292662 Eh
Zero-point correction 0.445156 Eh
Thermal correction to Energy 0.474949 Eh
Thermal correction to Enthalpy 0.475894 Eh
Thermal correction to Gibbs Free Energy 0.384683 Eh
Sum of electronic and zero-point Energies -1379.197771 Eh
Sum of electronic and thermal Energies -1379.167977 Eh
Sum of electronic and thermal Enthalpies -1379.167033 Eh
Sum of electronic and thermal Free Energies -1379.258243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4033 0.4152 2.8837 6.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6972 -146.5059 -166.2354 -8.7244 18.4501 -0.8119

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