GENERAL INFO

Title: 000108003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1075.07525289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8575 -0.2789 0.8495 1.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7321 -114.7164 -150.9923 -6.4058 -12.4024 -7.0901

JOB |

Energies

Energy Value Units
SCF Done: -1075.07525739 Eh
Zero-point correction 0.387559 Eh
Thermal correction to Energy 0.410798 Eh
Thermal correction to Enthalpy 0.411742 Eh
Thermal correction to Gibbs Free Energy 0.335308 Eh
Sum of electronic and zero-point Energies -1074.687698 Eh
Sum of electronic and thermal Energies -1074.664459 Eh
Sum of electronic and thermal Enthalpies -1074.663515 Eh
Sum of electronic and thermal Free Energies -1074.739949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.2835 -0.8598 1.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5317 -114.6177 -152.1286 6.1220 -11.6411 6.1997

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