GENERAL INFO

Title: 000189013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.78651520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8868 2.8476 0.6455 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5594 -156.5842 -153.6869 -7.8289 18.1643 -6.0966

JOB |

Energies

Energy Value Units
SCF Done: -1192.78652284 Eh
Zero-point correction 0.473779 Eh
Thermal correction to Energy 0.499182 Eh
Thermal correction to Enthalpy 0.500127 Eh
Thermal correction to Gibbs Free Energy 0.420172 Eh
Sum of electronic and zero-point Energies -1192.312744 Eh
Sum of electronic and thermal Energies -1192.287341 Eh
Sum of electronic and thermal Enthalpies -1192.286396 Eh
Sum of electronic and thermal Free Energies -1192.366351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8795 2.8642 0.5911 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6493 -156.3879 -154.0821 -7.7095 19.2444 -5.8225

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