GENERAL INFO

Title: 000090872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.977088711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 -0.9895 -0.0008 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4035 -68.0426 -92.3828 -0.3419 0.0031 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -613.977088723 Eh
Zero-point correction 0.271904 Eh
Thermal correction to Energy 0.286184 Eh
Thermal correction to Enthalpy 0.287128 Eh
Thermal correction to Gibbs Free Energy 0.229180 Eh
Sum of electronic and zero-point Energies -613.705185 Eh
Sum of electronic and thermal Energies -613.690905 Eh
Sum of electronic and thermal Enthalpies -613.689961 Eh
Sum of electronic and thermal Free Energies -613.747909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -1.0190 0.0002 1.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4048 -68.0316 -92.3828 -0.0024 0.0007 0.0008

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