GENERAL INFO

Title: 000103739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 4
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: -1003.47751336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8081 2.3203 0.3353 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0757 -144.4523 -125.6085 -1.8182 5.1412 -4.6788

JOB |

Energies

Energy Value Units
SCF Done: -1003.47753064 Eh
Zero-point correction 0.445643 Eh
Thermal correction to Energy 0.471867 Eh
Thermal correction to Enthalpy 0.472811 Eh
Thermal correction to Gibbs Free Energy 0.386357 Eh
Sum of electronic and zero-point Energies -1003.031887 Eh
Sum of electronic and thermal Energies -1003.005664 Eh
Sum of electronic and thermal Enthalpies -1003.004720 Eh
Sum of electronic and thermal Free Energies -1003.091174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 1.3703 1.0240 3.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8875 -140.2719 -128.9161 -6.9732 2.7287 -9.0086

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