GENERAL INFO

Title: 000108273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 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: -559.547289647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 0.0005 -0.4889 0.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3679 -77.8741 -86.8580 -0.0008 0.6098 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -559.547280537 Eh
Zero-point correction 0.269781 Eh
Thermal correction to Energy 0.281330 Eh
Thermal correction to Enthalpy 0.282274 Eh
Thermal correction to Gibbs Free Energy 0.233072 Eh
Sum of electronic and zero-point Energies -559.277499 Eh
Sum of electronic and thermal Energies -559.265951 Eh
Sum of electronic and thermal Enthalpies -559.265007 Eh
Sum of electronic and thermal Free Energies -559.314208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6854 0.0000 -0.4677 0.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4919 -77.8740 -86.9058 0.0000 0.3718 0.0000

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