GENERAL INFO

Title: 000017150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.43016729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0883 0.1877 -3.1136 10.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0030 -136.4417 -148.5458 -10.5629 -21.2954 -2.7634

JOB |

Energies

Energy Value Units
SCF Done: -1116.43017498 Eh
Zero-point correction 0.445107 Eh
Thermal correction to Energy 0.469499 Eh
Thermal correction to Enthalpy 0.470443 Eh
Thermal correction to Gibbs Free Energy 0.392349 Eh
Sum of electronic and zero-point Energies -1115.985068 Eh
Sum of electronic and thermal Energies -1115.960676 Eh
Sum of electronic and thermal Enthalpies -1115.959732 Eh
Sum of electronic and thermal Free Energies -1116.037826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1072 -0.0855 3.0567 10.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7067 -136.6702 -148.4303 11.2245 21.4637 -2.8399

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