GENERAL INFO

Title: 000240323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.892805487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2711 -0.8549 -0.9624 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4640 -89.8639 -91.2092 -1.7033 1.7148 -3.4933

JOB |

Energies

Energy Value Units
SCF Done: -635.892824611 Eh
Zero-point correction 0.293035 Eh
Thermal correction to Energy 0.307505 Eh
Thermal correction to Enthalpy 0.308449 Eh
Thermal correction to Gibbs Free Energy 0.252795 Eh
Sum of electronic and zero-point Energies -635.599790 Eh
Sum of electronic and thermal Energies -635.585320 Eh
Sum of electronic and thermal Enthalpies -635.584376 Eh
Sum of electronic and thermal Free Energies -635.640030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2819 -0.8167 -0.9810 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7480 -89.8927 -91.3436 -1.4922 1.9081 -3.4413

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