GENERAL INFO

Title: 000253201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O5
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: -1195.23242692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6977 1.4614 -0.8108 2.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4628 -149.8181 -168.6559 3.2068 -3.6555 3.7880

JOB |

Energies

Energy Value Units
SCF Done: -1195.23230624 Eh
Zero-point correction 0.520078 Eh
Thermal correction to Energy 0.546408 Eh
Thermal correction to Enthalpy 0.547353 Eh
Thermal correction to Gibbs Free Energy 0.463060 Eh
Sum of electronic and zero-point Energies -1194.712228 Eh
Sum of electronic and thermal Energies -1194.685898 Eh
Sum of electronic and thermal Enthalpies -1194.684954 Eh
Sum of electronic and thermal Free Energies -1194.769246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7177 1.5120 0.6662 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4851 -150.7235 -167.6511 -3.6013 -2.9636 -5.8441

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