GENERAL INFO

Title: 000221678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.911426736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 -2.2562 0.0656 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9030 -94.9628 -90.1579 -2.8182 -5.3540 -7.7688

JOB |

Energies

Energy Value Units
SCF Done: -730.911386750 Eh
Zero-point correction 0.282103 Eh
Thermal correction to Energy 0.299360 Eh
Thermal correction to Enthalpy 0.300304 Eh
Thermal correction to Gibbs Free Energy 0.234065 Eh
Sum of electronic and zero-point Energies -730.629284 Eh
Sum of electronic and thermal Energies -730.612027 Eh
Sum of electronic and thermal Enthalpies -730.611082 Eh
Sum of electronic and thermal Free Energies -730.677322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0492 1.0880 -2.1506 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0754 -84.5474 -99.8891 2.0702 4.5525 -3.4626

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