GENERAL INFO

Title: 000251165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.971495945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9518 -1.0733 -1.4181 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3643 -99.4157 -107.7783 1.4394 -0.2187 1.1174

JOB |

Energies

Energy Value Units
SCF Done: -768.971451918 Eh
Zero-point correction 0.288066 Eh
Thermal correction to Energy 0.306094 Eh
Thermal correction to Enthalpy 0.307038 Eh
Thermal correction to Gibbs Free Energy 0.237749 Eh
Sum of electronic and zero-point Energies -768.683386 Eh
Sum of electronic and thermal Energies -768.665358 Eh
Sum of electronic and thermal Enthalpies -768.664414 Eh
Sum of electronic and thermal Free Energies -768.733703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -1.6062 -0.9432 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8406 -100.3467 -107.2401 0.1497 -2.8809 -2.6130

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