GENERAL INFO

Title: 000097500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.908538730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0495 4.2437 0.0463 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6301 -98.6574 -86.2836 13.2055 0.0917 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -635.908546326 Eh
Zero-point correction 0.289514 Eh
Thermal correction to Energy 0.305280 Eh
Thermal correction to Enthalpy 0.306224 Eh
Thermal correction to Gibbs Free Energy 0.247008 Eh
Sum of electronic and zero-point Energies -635.619032 Eh
Sum of electronic and thermal Energies -635.603266 Eh
Sum of electronic and thermal Enthalpies -635.602322 Eh
Sum of electronic and thermal Free Energies -635.661538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 4.2571 0.1052 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3038 -99.6216 -86.2920 13.1257 0.2839 -0.3809

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