GENERAL INFO

Title: 000241079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O6
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: -1152.53517633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9096 -0.7002 -1.4036 1.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5042 -138.8048 -137.4211 -6.7086 -7.9756 5.7343

JOB |

Energies

Energy Value Units
SCF Done: -1152.53512804 Eh
Zero-point correction 0.433573 Eh
Thermal correction to Energy 0.461657 Eh
Thermal correction to Enthalpy 0.462601 Eh
Thermal correction to Gibbs Free Energy 0.366886 Eh
Sum of electronic and zero-point Energies -1152.101556 Eh
Sum of electronic and thermal Energies -1152.073471 Eh
Sum of electronic and thermal Enthalpies -1152.072527 Eh
Sum of electronic and thermal Free Energies -1152.168242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8612 -0.1548 -1.5873 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8055 -143.4202 -133.2601 -2.0571 10.6944 -2.7716

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