GENERAL INFO

Title: 000163410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1266.72578722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9192 3.9415 1.4404 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7551 -164.3002 -168.8772 -12.5198 -7.2642 -15.5050

JOB |

Energies

Energy Value Units
SCF Done: -1266.72585274 Eh
Zero-point correction 0.457705 Eh
Thermal correction to Energy 0.482236 Eh
Thermal correction to Enthalpy 0.483180 Eh
Thermal correction to Gibbs Free Energy 0.406668 Eh
Sum of electronic and zero-point Energies -1266.268148 Eh
Sum of electronic and thermal Energies -1266.243617 Eh
Sum of electronic and thermal Enthalpies -1266.242673 Eh
Sum of electronic and thermal Free Energies -1266.319185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4614 4.0248 -1.9686 5.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8428 -162.9591 -173.0456 10.3179 -7.3564 15.4064

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