GENERAL INFO

Title: 000130631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1112.85072291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7455 5.2365 -1.4993 6.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6940 -143.2849 -147.9478 -1.0709 -8.5059 6.0960

JOB |

Energies

Energy Value Units
SCF Done: -1112.85072279 Eh
Zero-point correction 0.375479 Eh
Thermal correction to Energy 0.400126 Eh
Thermal correction to Enthalpy 0.401070 Eh
Thermal correction to Gibbs Free Energy 0.320550 Eh
Sum of electronic and zero-point Energies -1112.475244 Eh
Sum of electronic and thermal Energies -1112.450597 Eh
Sum of electronic and thermal Enthalpies -1112.449653 Eh
Sum of electronic and thermal Free Energies -1112.530173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6931 5.2634 1.5350 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5777 -142.8558 -148.3329 0.3999 -9.0779 -6.4727

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