GENERAL INFO

Title: 000101706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82530
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: -924.797862098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 -1.2325 -2.1704 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4533 -131.9285 -115.7640 -4.6890 8.3822 -8.2308

JOB |

Energies

Energy Value Units
SCF Done: -924.797875456 Eh
Zero-point correction 0.382351 Eh
Thermal correction to Energy 0.402163 Eh
Thermal correction to Enthalpy 0.403107 Eh
Thermal correction to Gibbs Free Energy 0.335615 Eh
Sum of electronic and zero-point Energies -924.415524 Eh
Sum of electronic and thermal Energies -924.395712 Eh
Sum of electronic and thermal Enthalpies -924.394768 Eh
Sum of electronic and thermal Free Energies -924.462261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7732 0.8650 -2.3489 3.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6266 -129.1466 -118.9369 -5.8675 -8.0233 10.2478

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