GENERAL INFO

Title: 000269713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163429
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: -711.012527929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 1.3283 -1.8255 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6370 -95.2127 -103.1048 5.5957 0.2172 3.2294

JOB |

Energies

Energy Value Units
SCF Done: -711.012452468 Eh
Zero-point correction 0.298161 Eh
Thermal correction to Energy 0.313713 Eh
Thermal correction to Enthalpy 0.314657 Eh
Thermal correction to Gibbs Free Energy 0.251329 Eh
Sum of electronic and zero-point Energies -710.714291 Eh
Sum of electronic and thermal Energies -710.698739 Eh
Sum of electronic and thermal Enthalpies -710.697795 Eh
Sum of electronic and thermal Free Energies -710.761123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0328 -2.3181 0.8521 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2216 -101.0007 -97.2000 -5.6265 -1.1116 3.6605

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