GENERAL INFO

Title: 000182191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 10
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: -1641.04004100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 7.3900 0.3876 7.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8758 -179.5944 -195.1330 10.2992 -11.3681 14.3691

JOB |

Energies

Energy Value Units
SCF Done: -1641.04001563 Eh
Zero-point correction 0.435977 Eh
Thermal correction to Energy 0.467338 Eh
Thermal correction to Enthalpy 0.468283 Eh
Thermal correction to Gibbs Free Energy 0.370332 Eh
Sum of electronic and zero-point Energies -1640.604039 Eh
Sum of electronic and thermal Energies -1640.572677 Eh
Sum of electronic and thermal Enthalpies -1640.571733 Eh
Sum of electronic and thermal Free Energies -1640.669684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7487 -7.3948 0.8236 7.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7754 -183.3386 -193.3439 12.2347 10.8391 -15.1214

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