GENERAL INFO

Title: 000100203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82134
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: -1339.54893092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8084 -1.8382 2.2735 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4609 -157.8632 -178.5281 3.0441 -5.7728 6.6496

JOB |

Energies

Energy Value Units
SCF Done: -1339.54888243 Eh
Zero-point correction 0.406886 Eh
Thermal correction to Energy 0.435123 Eh
Thermal correction to Enthalpy 0.436067 Eh
Thermal correction to Gibbs Free Energy 0.346598 Eh
Sum of electronic and zero-point Energies -1339.141996 Eh
Sum of electronic and thermal Energies -1339.113759 Eh
Sum of electronic and thermal Enthalpies -1339.112815 Eh
Sum of electronic and thermal Free Energies -1339.202284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 1.7660 -2.4261 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4366 -157.8078 -180.1821 -1.4952 3.6479 6.2281

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