GENERAL INFO

Title: 000243218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O6
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: -1154.99063360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4178 0.5024 -0.2420 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9163 -142.0643 -149.2859 1.0442 -1.6856 -3.3132

JOB |

Energies

Energy Value Units
SCF Done: -1154.99060390 Eh
Zero-point correction 0.477870 Eh
Thermal correction to Energy 0.506710 Eh
Thermal correction to Enthalpy 0.507655 Eh
Thermal correction to Gibbs Free Energy 0.414641 Eh
Sum of electronic and zero-point Energies -1154.512734 Eh
Sum of electronic and thermal Energies -1154.483894 Eh
Sum of electronic and thermal Enthalpies -1154.482949 Eh
Sum of electronic and thermal Free Energies -1154.575963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4245 -0.4074 0.2911 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2170 -142.0516 -149.2848 -1.1985 1.4632 -3.3645

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