GENERAL INFO

Title: 000232218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139359
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: -768.910908637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 2.4002 -0.3340 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5015 -97.4084 -101.1302 -4.1716 -0.8986 0.7462

JOB |

Energies

Energy Value Units
SCF Done: -768.910933366 Eh
Zero-point correction 0.286577 Eh
Thermal correction to Energy 0.303659 Eh
Thermal correction to Enthalpy 0.304603 Eh
Thermal correction to Gibbs Free Energy 0.239474 Eh
Sum of electronic and zero-point Energies -768.624356 Eh
Sum of electronic and thermal Energies -768.607275 Eh
Sum of electronic and thermal Enthalpies -768.606331 Eh
Sum of electronic and thermal Free Energies -768.671460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6857 -2.2588 0.6477 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3139 -98.8111 -101.2174 3.2062 -0.1889 -0.1323

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