GENERAL INFO

Title: 000276481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.169013519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 -2.2875 1.7027 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7829 -104.4934 -101.6881 4.2781 2.7156 5.7278

JOB |

Energies

Energy Value Units
SCF Done: -786.168942158 Eh
Zero-point correction 0.300074 Eh
Thermal correction to Energy 0.317350 Eh
Thermal correction to Enthalpy 0.318294 Eh
Thermal correction to Gibbs Free Energy 0.254097 Eh
Sum of electronic and zero-point Energies -785.868868 Eh
Sum of electronic and thermal Energies -785.851592 Eh
Sum of electronic and thermal Enthalpies -785.850648 Eh
Sum of electronic and thermal Free Energies -785.914845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 2.7897 -0.0573 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3425 -107.7803 -97.9429 -3.5264 -3.0159 1.0985

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