GENERAL INFO

Title: 000294288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.976842665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 -0.2958 -0.8759 0.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8843 -94.7216 -96.4751 7.1129 0.2415 1.4463

JOB |

Energies

Energy Value Units
SCF Done: -689.976837320 Eh
Zero-point correction 0.286858 Eh
Thermal correction to Energy 0.302851 Eh
Thermal correction to Enthalpy 0.303795 Eh
Thermal correction to Gibbs Free Energy 0.239777 Eh
Sum of electronic and zero-point Energies -689.689979 Eh
Sum of electronic and thermal Energies -689.673986 Eh
Sum of electronic and thermal Enthalpies -689.673042 Eh
Sum of electronic and thermal Free Energies -689.737060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -0.3577 -0.8500 0.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6249 -94.8139 -96.7197 6.8499 -0.4356 1.2805

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