GENERAL INFO

Title: 000212529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125343
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: -711.055960337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5771 3.6512 0.3202 5.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5117 -101.1538 -96.3338 -17.6994 4.0611 -1.8197

JOB |

Energies

Energy Value Units
SCF Done: -711.055888739 Eh
Zero-point correction 0.294679 Eh
Thermal correction to Energy 0.312120 Eh
Thermal correction to Enthalpy 0.313064 Eh
Thermal correction to Gibbs Free Energy 0.245062 Eh
Sum of electronic and zero-point Energies -710.761210 Eh
Sum of electronic and thermal Energies -710.743769 Eh
Sum of electronic and thermal Enthalpies -710.742825 Eh
Sum of electronic and thermal Free Energies -710.810827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6561 3.4235 1.0683 5.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0398 -98.7977 -97.2317 -18.5676 0.0721 -2.3987

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