GENERAL INFO

Title: 000002490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1454.86214164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -5.0262 4.4172 6.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4395 -174.9742 -184.2558 26.9347 -12.1831 -4.9756

JOB |

Energies

Energy Value Units
SCF Done: -1454.86209287 Eh
Zero-point correction 0.447863 Eh
Thermal correction to Energy 0.478521 Eh
Thermal correction to Enthalpy 0.479466 Eh
Thermal correction to Gibbs Free Energy 0.383859 Eh
Sum of electronic and zero-point Energies -1454.414230 Eh
Sum of electronic and thermal Energies -1454.383572 Eh
Sum of electronic and thermal Enthalpies -1454.382627 Eh
Sum of electronic and thermal Free Energies -1454.478234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 5.0063 4.3684 6.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4888 -171.1851 -183.8466 26.9008 11.7188 6.2181

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