GENERAL INFO

Title: 000189704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -999.916020445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 2.6559 -0.4417 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0286 -141.5993 -130.9830 -10.6861 -2.8832 -2.1295

JOB |

Energies

Energy Value Units
SCF Done: -999.916027745 Eh
Zero-point correction 0.384171 Eh
Thermal correction to Energy 0.405896 Eh
Thermal correction to Enthalpy 0.406840 Eh
Thermal correction to Gibbs Free Energy 0.335845 Eh
Sum of electronic and zero-point Energies -999.531856 Eh
Sum of electronic and thermal Energies -999.510132 Eh
Sum of electronic and thermal Enthalpies -999.509188 Eh
Sum of electronic and thermal Free Energies -999.580182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 -2.5830 -0.6764 3.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7579 -142.2796 -130.9162 -10.9543 0.9201 0.9097

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