GENERAL INFO

Title: 000177004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 O 9
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: -1828.80628109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2678 -1.4532 -2.9336 6.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0078 -192.7876 -215.3066 -15.6358 -39.0176 1.2061

JOB |

Energies

Energy Value Units
SCF Done: -1828.80634110 Eh
Zero-point correction 0.403308 Eh
Thermal correction to Energy 0.435923 Eh
Thermal correction to Enthalpy 0.436867 Eh
Thermal correction to Gibbs Free Energy 0.337297 Eh
Sum of electronic and zero-point Energies -1828.403034 Eh
Sum of electronic and thermal Energies -1828.370418 Eh
Sum of electronic and thermal Enthalpies -1828.369474 Eh
Sum of electronic and thermal Free Energies -1828.469044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2939 0.6020 3.1758 6.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4753 -195.0302 -213.8676 4.8939 41.7068 6.4563

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