GENERAL INFO

Title: 000183546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.739588669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -1.3977 -0.7954 1.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9745 -120.9147 -128.5670 3.1817 1.6582 -7.1827

JOB |

Energies

Energy Value Units
SCF Done: -924.739598683 Eh
Zero-point correction 0.378020 Eh
Thermal correction to Energy 0.399500 Eh
Thermal correction to Enthalpy 0.400444 Eh
Thermal correction to Gibbs Free Energy 0.327721 Eh
Sum of electronic and zero-point Energies -924.361579 Eh
Sum of electronic and thermal Energies -924.340098 Eh
Sum of electronic and thermal Enthalpies -924.339154 Eh
Sum of electronic and thermal Free Energies -924.411878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2784 -1.4114 -0.7902 1.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2662 -120.9475 -128.2072 3.6240 2.5314 -7.0729

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