GENERAL INFO

Title: 000102864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1454.63874705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7238 3.3176 1.3192 4.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3756 -164.6614 -181.8629 6.5838 2.2511 -14.4412

JOB |

Energies

Energy Value Units
SCF Done: -1454.63865975 Eh
Zero-point correction 0.436421 Eh
Thermal correction to Energy 0.465690 Eh
Thermal correction to Enthalpy 0.466634 Eh
Thermal correction to Gibbs Free Energy 0.374693 Eh
Sum of electronic and zero-point Energies -1454.202239 Eh
Sum of electronic and thermal Energies -1454.172970 Eh
Sum of electronic and thermal Enthalpies -1454.172026 Eh
Sum of electronic and thermal Free Energies -1454.263967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4584 -3.4596 1.4666 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3433 -162.9089 -182.5895 5.4823 -3.4436 13.5482

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