GENERAL INFO

Title: 000287643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O4
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: -1115.24394006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3502 1.8689 -1.2117 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8865 -139.4533 -155.1886 -8.5586 6.8985 3.6911

JOB |

Energies

Energy Value Units
SCF Done: -1115.24393636 Eh
Zero-point correction 0.426016 Eh
Thermal correction to Energy 0.448943 Eh
Thermal correction to Enthalpy 0.449888 Eh
Thermal correction to Gibbs Free Energy 0.373700 Eh
Sum of electronic and zero-point Energies -1114.817921 Eh
Sum of electronic and thermal Energies -1114.794993 Eh
Sum of electronic and thermal Enthalpies -1114.794049 Eh
Sum of electronic and thermal Free Energies -1114.870237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3591 2.0690 0.8010 3.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7102 -142.6614 -152.3420 10.4677 1.9512 -7.9915

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