GENERAL INFO

Title: 000160358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102163
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: -1075.05813621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2807 -0.7311 2.6252 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2365 -130.6881 -138.4199 -13.0075 -5.2471 -4.1711

JOB |

Energies

Energy Value Units
SCF Done: -1075.05805457 Eh
Zero-point correction 0.387716 Eh
Thermal correction to Energy 0.411444 Eh
Thermal correction to Enthalpy 0.412388 Eh
Thermal correction to Gibbs Free Energy 0.331134 Eh
Sum of electronic and zero-point Energies -1074.670338 Eh
Sum of electronic and thermal Energies -1074.646611 Eh
Sum of electronic and thermal Enthalpies -1074.645667 Eh
Sum of electronic and thermal Free Energies -1074.726920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4568 0.8705 2.4156 3.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6297 -131.2462 -139.0397 -12.2101 7.5097 3.1019

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