GENERAL INFO

Title: 000158225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 5
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: -1193.94287643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4683 0.4909 1.6317 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4027 -143.2574 -157.4937 4.2248 2.6837 2.8652

JOB |

Energies

Energy Value Units
SCF Done: -1193.94285880 Eh
Zero-point correction 0.489458 Eh
Thermal correction to Energy 0.519947 Eh
Thermal correction to Enthalpy 0.520891 Eh
Thermal correction to Gibbs Free Energy 0.422590 Eh
Sum of electronic and zero-point Energies -1193.453401 Eh
Sum of electronic and thermal Energies -1193.422912 Eh
Sum of electronic and thermal Enthalpies -1193.421968 Eh
Sum of electronic and thermal Free Energies -1193.520269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3922 -0.9822 1.5196 2.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5489 -143.5114 -158.3368 5.3253 -1.9336 -0.2274

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