GENERAL INFO

Title: 000106875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86302
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: -559.545362154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 -3.7457 -0.0710 3.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4967 -91.0918 -84.6099 13.3355 -1.6996 4.8563

JOB |

Energies

Energy Value Units
SCF Done: -559.545342159 Eh
Zero-point correction 0.263119 Eh
Thermal correction to Energy 0.277231 Eh
Thermal correction to Enthalpy 0.278175 Eh
Thermal correction to Gibbs Free Energy 0.221807 Eh
Sum of electronic and zero-point Energies -559.282223 Eh
Sum of electronic and thermal Energies -559.268111 Eh
Sum of electronic and thermal Enthalpies -559.267167 Eh
Sum of electronic and thermal Free Energies -559.323535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 -3.7491 -0.3293 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9966 -93.5310 -83.9853 12.8398 -0.5735 4.1480

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