GENERAL INFO

Title: 000230732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.135280886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 -0.7409 2.4046 2.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1027 -95.7276 -97.5981 4.2769 -2.3872 8.4242

JOB |

Energies

Energy Value Units
SCF Done: -749.135269502 Eh
Zero-point correction 0.304524 Eh
Thermal correction to Energy 0.320748 Eh
Thermal correction to Enthalpy 0.321692 Eh
Thermal correction to Gibbs Free Energy 0.259135 Eh
Sum of electronic and zero-point Energies -748.830745 Eh
Sum of electronic and thermal Energies -748.814522 Eh
Sum of electronic and thermal Enthalpies -748.813578 Eh
Sum of electronic and thermal Free Energies -748.876134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1852 -0.8091 -2.3750 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6948 -99.8929 -96.8918 -5.0773 1.1776 -8.4668

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