GENERAL INFO

Title: 000146607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.45885920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7228 2.4175 1.1341 5.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5756 -163.1858 -142.7700 5.2269 -7.8073 1.5334

JOB |

Energies

Energy Value Units
SCF Done: -1339.45882738 Eh
Zero-point correction 0.411347 Eh
Thermal correction to Energy 0.438909 Eh
Thermal correction to Enthalpy 0.439853 Eh
Thermal correction to Gibbs Free Energy 0.354234 Eh
Sum of electronic and zero-point Energies -1339.047480 Eh
Sum of electronic and thermal Energies -1339.019918 Eh
Sum of electronic and thermal Enthalpies -1339.018974 Eh
Sum of electronic and thermal Free Energies -1339.104593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7018 -2.4661 -1.1183 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3323 -161.3173 -142.7397 -3.9973 6.7698 4.9585

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