GENERAL INFO

Title: 000216284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O5
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: -1076.28394998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9307 -2.2037 0.2405 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5492 -134.9690 -143.2398 9.5017 -11.9530 4.2963

JOB |

Energies

Energy Value Units
SCF Done: -1076.28381199 Eh
Zero-point correction 0.411584 Eh
Thermal correction to Energy 0.434658 Eh
Thermal correction to Enthalpy 0.435602 Eh
Thermal correction to Gibbs Free Energy 0.360181 Eh
Sum of electronic and zero-point Energies -1075.872228 Eh
Sum of electronic and thermal Energies -1075.849154 Eh
Sum of electronic and thermal Enthalpies -1075.848210 Eh
Sum of electronic and thermal Free Energies -1075.923631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1030 2.0978 0.4048 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1571 -135.4192 -144.3648 7.2624 11.9560 -4.5976

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