GENERAL INFO

Title: 000201562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.60437397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0646 1.6332 2.3693 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8000 -148.8618 -155.4004 3.0824 19.7872 -0.9697

JOB |

Energies

Energy Value Units
SCF Done: -1191.60442758 Eh
Zero-point correction 0.453908 Eh
Thermal correction to Energy 0.477585 Eh
Thermal correction to Enthalpy 0.478530 Eh
Thermal correction to Gibbs Free Energy 0.401551 Eh
Sum of electronic and zero-point Energies -1191.150519 Eh
Sum of electronic and thermal Energies -1191.126842 Eh
Sum of electronic and thermal Enthalpies -1191.125898 Eh
Sum of electronic and thermal Free Energies -1191.202876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0753 1.7739 -2.2517 4.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9450 -148.8179 -155.7079 -3.3783 20.1268 1.0738

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