GENERAL INFO

Title: 000066162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1114.10347689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2540 -1.4959 2.9116 5.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9374 -146.1524 -142.8163 -0.6350 -6.6463 9.9807

JOB |

Energies

Energy Value Units
SCF Done: -1114.10350022 Eh
Zero-point correction 0.398277 Eh
Thermal correction to Energy 0.422594 Eh
Thermal correction to Enthalpy 0.423538 Eh
Thermal correction to Gibbs Free Energy 0.347169 Eh
Sum of electronic and zero-point Energies -1113.705224 Eh
Sum of electronic and thermal Energies -1113.680906 Eh
Sum of electronic and thermal Enthalpies -1113.679962 Eh
Sum of electronic and thermal Free Energies -1113.756332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4915 1.0209 2.7559 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0397 -142.8789 -147.0569 -2.1917 5.9405 -9.6975

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