GENERAL INFO

Title: 000250530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156040
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: -768.933056737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8439 1.1504 -3.1750 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1361 -94.4312 -101.3688 -2.6558 1.4324 5.1840

JOB |

Energies

Energy Value Units
SCF Done: -768.933097659 Eh
Zero-point correction 0.286567 Eh
Thermal correction to Energy 0.304538 Eh
Thermal correction to Enthalpy 0.305482 Eh
Thermal correction to Gibbs Free Energy 0.239664 Eh
Sum of electronic and zero-point Energies -768.646531 Eh
Sum of electronic and thermal Energies -768.628560 Eh
Sum of electronic and thermal Enthalpies -768.627616 Eh
Sum of electronic and thermal Free Energies -768.693434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8523 -1.1882 -3.5587 3.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3511 -94.6156 -103.2144 -1.4923 0.8893 -5.3120

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