GENERAL INFO

Title: 000247304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150099
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: -924.777525919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6540 1.0408 -1.7391 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2890 -117.2937 -127.6657 -15.7665 -4.0889 -3.3754

JOB |

Energies

Energy Value Units
SCF Done: -924.777515851 Eh
Zero-point correction 0.382954 Eh
Thermal correction to Energy 0.402280 Eh
Thermal correction to Enthalpy 0.403224 Eh
Thermal correction to Gibbs Free Energy 0.337055 Eh
Sum of electronic and zero-point Energies -924.394562 Eh
Sum of electronic and thermal Energies -924.375236 Eh
Sum of electronic and thermal Enthalpies -924.374292 Eh
Sum of electronic and thermal Free Energies -924.440460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6402 -1.0733 -1.7404 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5584 -117.5786 -127.6522 -16.0240 4.0002 3.2713

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