GENERAL INFO

Title: 000178300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 6
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: -1263.15452585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1053 0.3411 -0.0959 3.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0829 -153.8593 -155.9202 -6.5710 -26.7400 -7.6762

JOB |

Energies

Energy Value Units
SCF Done: -1263.15447683 Eh
Zero-point correction 0.388042 Eh
Thermal correction to Energy 0.412200 Eh
Thermal correction to Enthalpy 0.413144 Eh
Thermal correction to Gibbs Free Energy 0.332779 Eh
Sum of electronic and zero-point Energies -1262.766435 Eh
Sum of electronic and thermal Energies -1262.742277 Eh
Sum of electronic and thermal Enthalpies -1262.741333 Eh
Sum of electronic and thermal Free Energies -1262.821698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1137 0.2661 0.0079 3.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7288 -153.6046 -157.7566 -5.5661 -28.2209 -7.2139

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