GENERAL INFO

Title: 000146232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.110268911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3124 -0.9081 -1.6151 2.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2491 -84.5146 -100.0426 -3.7150 -4.0128 6.6038

JOB |

Energies

Energy Value Units
SCF Done: -786.110285196 Eh
Zero-point correction 0.298523 Eh
Thermal correction to Energy 0.317157 Eh
Thermal correction to Enthalpy 0.318101 Eh
Thermal correction to Gibbs Free Energy 0.251178 Eh
Sum of electronic and zero-point Energies -785.811763 Eh
Sum of electronic and thermal Energies -785.793129 Eh
Sum of electronic and thermal Enthalpies -785.792184 Eh
Sum of electronic and thermal Free Energies -785.859107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 -1.2159 1.3978 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6761 -81.2913 -103.0914 3.3980 -2.2031 -0.8464

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