GENERAL INFO

Title: 000001848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1418.97875880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 -5.0819 1.5450 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9126 -172.5321 -175.5502 -12.5065 -8.2033 6.7444

JOB |

Energies

Energy Value Units
SCF Done: -1418.97870847 Eh
Zero-point correction 0.471418 Eh
Thermal correction to Energy 0.502999 Eh
Thermal correction to Enthalpy 0.503943 Eh
Thermal correction to Gibbs Free Energy 0.405295 Eh
Sum of electronic and zero-point Energies -1418.507290 Eh
Sum of electronic and thermal Energies -1418.475710 Eh
Sum of electronic and thermal Enthalpies -1418.474766 Eh
Sum of electronic and thermal Free Energies -1418.573414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 5.1772 1.9041 5.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6496 -178.9233 -176.5635 -14.5832 8.6257 -4.5581

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