GENERAL INFO

Title: 000065554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38522
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: -1192.80302787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2831 5.4842 0.2899 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6358 -162.3019 -157.4612 -11.1715 22.4730 -2.2457

JOB |

Energies

Energy Value Units
SCF Done: -1192.80301161 Eh
Zero-point correction 0.473061 Eh
Thermal correction to Energy 0.498251 Eh
Thermal correction to Enthalpy 0.499195 Eh
Thermal correction to Gibbs Free Energy 0.420049 Eh
Sum of electronic and zero-point Energies -1192.329951 Eh
Sum of electronic and thermal Energies -1192.304760 Eh
Sum of electronic and thermal Enthalpies -1192.303816 Eh
Sum of electronic and thermal Free Energies -1192.382963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2378 5.4937 0.3062 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3396 -162.1303 -158.0557 -10.6110 23.0283 -2.2444

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