GENERAL INFO

Title: 000151089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99492
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: -1116.44464792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4683 -2.6860 2.5298 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1503 -139.6786 -148.9920 -8.9005 -10.3157 3.4835

JOB |

Energies

Energy Value Units
SCF Done: -1116.44460613 Eh
Zero-point correction 0.447429 Eh
Thermal correction to Energy 0.471085 Eh
Thermal correction to Enthalpy 0.472029 Eh
Thermal correction to Gibbs Free Energy 0.395969 Eh
Sum of electronic and zero-point Energies -1115.997177 Eh
Sum of electronic and thermal Energies -1115.973521 Eh
Sum of electronic and thermal Enthalpies -1115.972577 Eh
Sum of electronic and thermal Free Energies -1116.048637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4515 2.5915 2.6543 5.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6646 -138.9236 -149.6612 -8.5577 9.7457 -3.2129

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