GENERAL INFO

Title: 000184222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1414.38185966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1812 -1.3864 -1.3660 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8257 -173.8021 -166.2961 2.1831 20.4790 8.1104

JOB |

Energies

Energy Value Units
SCF Done: -1414.38190998 Eh
Zero-point correction 0.401817 Eh
Thermal correction to Energy 0.428308 Eh
Thermal correction to Enthalpy 0.429252 Eh
Thermal correction to Gibbs Free Energy 0.344846 Eh
Sum of electronic and zero-point Energies -1413.980093 Eh
Sum of electronic and thermal Energies -1413.953602 Eh
Sum of electronic and thermal Enthalpies -1413.952658 Eh
Sum of electronic and thermal Free Energies -1414.037064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1780 1.4749 1.2753 2.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2430 -172.3921 -168.2549 -4.4132 -19.7899 8.8618

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