GENERAL INFO

Title: 000185077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111561
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: -924.743937412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3830 2.6206 2.1577 3.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8680 -133.4319 -117.5093 -2.0675 -3.0673 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -924.743929110 Eh
Zero-point correction 0.373488 Eh
Thermal correction to Energy 0.397758 Eh
Thermal correction to Enthalpy 0.398702 Eh
Thermal correction to Gibbs Free Energy 0.315685 Eh
Sum of electronic and zero-point Energies -924.370441 Eh
Sum of electronic and thermal Energies -924.346171 Eh
Sum of electronic and thermal Enthalpies -924.345227 Eh
Sum of electronic and thermal Free Energies -924.428244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6736 -3.0245 -1.2193 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5798 -129.8631 -120.5735 5.4570 0.6398 6.9436

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