GENERAL INFO

Title: 000180945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1036.95306952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 0.1119 -4.1573 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1834 -131.5702 -133.8618 -5.0263 3.3716 7.9084

JOB |

Energies

Energy Value Units
SCF Done: -1036.95301663 Eh
Zero-point correction 0.380755 Eh
Thermal correction to Energy 0.403172 Eh
Thermal correction to Enthalpy 0.404116 Eh
Thermal correction to Gibbs Free Energy 0.330607 Eh
Sum of electronic and zero-point Energies -1036.572262 Eh
Sum of electronic and thermal Energies -1036.549845 Eh
Sum of electronic and thermal Enthalpies -1036.548900 Eh
Sum of electronic and thermal Free Energies -1036.622410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 -0.7508 4.0690 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5483 -127.4780 -135.8446 3.7369 5.6987 -5.9525

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