GENERAL INFO

Title: 000232894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135792
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: -807.026677863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9067 -0.6808 -2.8131 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6165 -97.5388 -105.9977 -5.5558 0.1872 -4.2165

JOB |

Energies

Energy Value Units
SCF Done: -807.026617842 Eh
Zero-point correction 0.295862 Eh
Thermal correction to Energy 0.313283 Eh
Thermal correction to Enthalpy 0.314227 Eh
Thermal correction to Gibbs Free Energy 0.248365 Eh
Sum of electronic and zero-point Energies -806.730756 Eh
Sum of electronic and thermal Energies -806.713335 Eh
Sum of electronic and thermal Enthalpies -806.712391 Eh
Sum of electronic and thermal Free Energies -806.778253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 -0.6220 -2.5765 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0472 -97.3332 -104.6380 -4.2604 -0.0640 -4.9249

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