GENERAL INFO

Title: 000257431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.46199139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9835 2.9166 -1.9407 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1705 -149.2615 -148.2055 -6.4885 19.3756 10.1879

JOB |

Energies

Energy Value Units
SCF Done: -1116.46191288 Eh
Zero-point correction 0.447045 Eh
Thermal correction to Energy 0.470867 Eh
Thermal correction to Enthalpy 0.471811 Eh
Thermal correction to Gibbs Free Energy 0.394396 Eh
Sum of electronic and zero-point Energies -1116.014868 Eh
Sum of electronic and thermal Energies -1115.991046 Eh
Sum of electronic and thermal Enthalpies -1115.990102 Eh
Sum of electronic and thermal Free Energies -1116.067517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5990 -2.2524 2.0924 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8860 -151.7088 -149.9212 10.3830 -17.0177 14.6395

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