GENERAL INFO

Title: 000242693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O4
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: -1038.01497393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6705 -0.2808 0.0813 0.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2380 -131.9567 -140.4554 -5.7769 -5.6246 -6.6014

JOB |

Energies

Energy Value Units
SCF Done: -1038.01496142 Eh
Zero-point correction 0.391084 Eh
Thermal correction to Energy 0.413525 Eh
Thermal correction to Enthalpy 0.414469 Eh
Thermal correction to Gibbs Free Energy 0.338675 Eh
Sum of electronic and zero-point Energies -1037.623877 Eh
Sum of electronic and thermal Energies -1037.601437 Eh
Sum of electronic and thermal Enthalpies -1037.600493 Eh
Sum of electronic and thermal Free Energies -1037.676286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 -0.2313 -0.0622 0.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4982 -132.3568 -140.6875 4.8636 -5.6007 6.6777

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