GENERAL INFO

Title: 000232845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.006161339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 -0.1362 1.5262 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8711 -118.0212 -106.2747 4.6968 -0.5350 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -807.006159045 Eh
Zero-point correction 0.295568 Eh
Thermal correction to Energy 0.312878 Eh
Thermal correction to Enthalpy 0.313822 Eh
Thermal correction to Gibbs Free Energy 0.247763 Eh
Sum of electronic and zero-point Energies -806.710591 Eh
Sum of electronic and thermal Energies -806.693282 Eh
Sum of electronic and thermal Enthalpies -806.692337 Eh
Sum of electronic and thermal Free Energies -806.758397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8375 0.1669 1.5823 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9880 -117.9249 -106.1231 5.0722 -0.7000 0.3566

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