GENERAL INFO

Title: 000212537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125340
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: -711.058724403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1532 1.1408 0.3710 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6767 -96.2787 -98.7106 0.7801 -0.2029 2.3169

JOB |

Energies

Energy Value Units
SCF Done: -711.058698302 Eh
Zero-point correction 0.293719 Eh
Thermal correction to Energy 0.311469 Eh
Thermal correction to Enthalpy 0.312413 Eh
Thermal correction to Gibbs Free Energy 0.243008 Eh
Sum of electronic and zero-point Energies -710.764980 Eh
Sum of electronic and thermal Energies -710.747229 Eh
Sum of electronic and thermal Enthalpies -710.746285 Eh
Sum of electronic and thermal Free Energies -710.815690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1281 1.2351 0.1196 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7177 -94.6049 -100.0366 -1.3559 -0.2946 -0.2750

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