GENERAL INFO

Title: 000220165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.744867853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8663 -1.3756 -0.4264 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5283 -127.5000 -121.3928 4.9183 -9.3695 1.2454

JOB |

Energies

Energy Value Units
SCF Done: -924.744763963 Eh
Zero-point correction 0.380369 Eh
Thermal correction to Energy 0.399829 Eh
Thermal correction to Enthalpy 0.400773 Eh
Thermal correction to Gibbs Free Energy 0.330396 Eh
Sum of electronic and zero-point Energies -924.364395 Eh
Sum of electronic and thermal Energies -924.344935 Eh
Sum of electronic and thermal Enthalpies -924.343990 Eh
Sum of electronic and thermal Free Energies -924.414368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8923 -1.2961 0.5420 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7490 -123.2589 -126.6139 -2.6092 -8.5716 3.0243

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