GENERAL INFO

Title: 000270873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.026352802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4749 2.9558 -1.2431 3.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3021 -110.2147 -94.3219 -5.0984 2.7858 2.2965

JOB |

Energies

Energy Value Units
SCF Done: -711.026410876 Eh
Zero-point correction 0.294946 Eh
Thermal correction to Energy 0.312173 Eh
Thermal correction to Enthalpy 0.313117 Eh
Thermal correction to Gibbs Free Energy 0.248527 Eh
Sum of electronic and zero-point Energies -710.731465 Eh
Sum of electronic and thermal Energies -710.714238 Eh
Sum of electronic and thermal Enthalpies -710.713294 Eh
Sum of electronic and thermal Free Energies -710.777884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 -2.5578 1.9846 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7301 -108.5472 -96.5627 3.7072 -3.5177 6.1436

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