GENERAL INFO

Title: 000194095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115623
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: -999.919470538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5210 -1.4046 -1.6171 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8219 -132.6890 -129.5832 -12.1542 6.0752 0.4659

JOB |

Energies

Energy Value Units
SCF Done: -999.919468010 Eh
Zero-point correction 0.386849 Eh
Thermal correction to Energy 0.407325 Eh
Thermal correction to Enthalpy 0.408269 Eh
Thermal correction to Gibbs Free Energy 0.339624 Eh
Sum of electronic and zero-point Energies -999.532619 Eh
Sum of electronic and thermal Energies -999.512143 Eh
Sum of electronic and thermal Enthalpies -999.511199 Eh
Sum of electronic and thermal Free Energies -999.579844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5092 -1.4220 -1.6201 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2582 -132.6225 -129.6040 -12.2813 5.9314 0.5760

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