GENERAL INFO

Title: 000020100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15092
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: -924.777857030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 0.5156 0.3102 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4361 -116.5705 -125.2119 24.6052 -4.9469 -0.4385

JOB |

Energies

Energy Value Units
SCF Done: -924.777849625 Eh
Zero-point correction 0.383039 Eh
Thermal correction to Energy 0.402304 Eh
Thermal correction to Enthalpy 0.403248 Eh
Thermal correction to Gibbs Free Energy 0.337701 Eh
Sum of electronic and zero-point Energies -924.394811 Eh
Sum of electronic and thermal Energies -924.375545 Eh
Sum of electronic and thermal Enthalpies -924.374601 Eh
Sum of electronic and thermal Free Energies -924.440149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 -0.4959 -0.3576 1.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0782 -116.5549 -125.3136 -24.8888 3.3890 0.3443

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