GENERAL INFO

Title: 000241205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147101
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: -711.035581174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.5884 0.9742 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6179 -99.6966 -96.6613 5.5901 -4.8793 -3.7233

JOB |

Energies

Energy Value Units
SCF Done: -711.035435693 Eh
Zero-point correction 0.297987 Eh
Thermal correction to Energy 0.313460 Eh
Thermal correction to Enthalpy 0.314404 Eh
Thermal correction to Gibbs Free Energy 0.254264 Eh
Sum of electronic and zero-point Energies -710.737449 Eh
Sum of electronic and thermal Energies -710.721976 Eh
Sum of electronic and thermal Enthalpies -710.721032 Eh
Sum of electronic and thermal Free Energies -710.781172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 -0.1454 -1.1390 1.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3721 -101.9852 -94.6713 -2.1571 7.2626 0.2510

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