GENERAL INFO

Title: 000219368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128939
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: -807.033574911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0061 0.0027 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6008 -112.6237 -105.7600 0.0189 0.0003 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -807.033563950 Eh
Zero-point correction 0.291408 Eh
Thermal correction to Energy 0.311019 Eh
Thermal correction to Enthalpy 0.311964 Eh
Thermal correction to Gibbs Free Energy 0.241338 Eh
Sum of electronic and zero-point Energies -806.742156 Eh
Sum of electronic and thermal Energies -806.722545 Eh
Sum of electronic and thermal Enthalpies -806.721600 Eh
Sum of electronic and thermal Free Energies -806.792226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0061 0.0027 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6024 -112.6233 -105.7597 0.0195 0.0005 -0.0054

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