GENERAL INFO

Title: 000163001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.29734546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7845 4.4826 0.1358 6.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1082 -157.0794 -145.1728 17.3792 11.1085 -2.4457

JOB |

Energies

Energy Value Units
SCF Done: -1115.29740835 Eh
Zero-point correction 0.423157 Eh
Thermal correction to Energy 0.447345 Eh
Thermal correction to Enthalpy 0.448289 Eh
Thermal correction to Gibbs Free Energy 0.367754 Eh
Sum of electronic and zero-point Energies -1114.874251 Eh
Sum of electronic and thermal Energies -1114.850064 Eh
Sum of electronic and thermal Enthalpies -1114.849119 Eh
Sum of electronic and thermal Free Energies -1114.929654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7143 3.0623 0.9843 6.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0405 -148.4705 -141.3123 -14.5813 6.8054 -3.5904

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