GENERAL INFO

Title: 000182907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1528.55732561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8410 0.6339 -1.3104 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6306 -185.3775 -183.8752 -7.8018 -0.7728 -5.8422

JOB |

Energies

Energy Value Units
SCF Done: -1528.55733938 Eh
Zero-point correction 0.420467 Eh
Thermal correction to Energy 0.447849 Eh
Thermal correction to Enthalpy 0.448793 Eh
Thermal correction to Gibbs Free Energy 0.362006 Eh
Sum of electronic and zero-point Energies -1528.136873 Eh
Sum of electronic and thermal Energies -1528.109491 Eh
Sum of electronic and thermal Enthalpies -1528.108547 Eh
Sum of electronic and thermal Free Energies -1528.195333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8128 0.4949 1.4477 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6754 -186.4040 -182.7261 8.3279 -0.4957 5.4010

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