GENERAL INFO

Title: 000240105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152731
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: -711.038141768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 0.7735 1.8031 1.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2322 -93.7863 -99.3426 1.4028 8.5132 5.8437

JOB |

Energies

Energy Value Units
SCF Done: -711.038131924 Eh
Zero-point correction 0.295345 Eh
Thermal correction to Energy 0.312033 Eh
Thermal correction to Enthalpy 0.312978 Eh
Thermal correction to Gibbs Free Energy 0.247549 Eh
Sum of electronic and zero-point Energies -710.742787 Eh
Sum of electronic and thermal Energies -710.726098 Eh
Sum of electronic and thermal Enthalpies -710.725154 Eh
Sum of electronic and thermal Free Energies -710.790583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 -1.3017 -1.4549 1.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2245 -91.2472 -102.0516 -3.4649 -7.7879 2.4745

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