GENERAL INFO

Title: 000074551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42070
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: -559.569023032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2671 1.0951 0.0657 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7898 -75.2183 -89.9298 -0.1797 0.2173 0.0426

JOB |

Energies

Energy Value Units
SCF Done: -559.569022489 Eh
Zero-point correction 0.263914 Eh
Thermal correction to Energy 0.277249 Eh
Thermal correction to Enthalpy 0.278193 Eh
Thermal correction to Gibbs Free Energy 0.225276 Eh
Sum of electronic and zero-point Energies -559.305108 Eh
Sum of electronic and thermal Energies -559.291774 Eh
Sum of electronic and thermal Enthalpies -559.290829 Eh
Sum of electronic and thermal Free Energies -559.343747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 -1.0877 0.0644 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9498 -75.2875 -89.9292 -0.0858 -0.2283 -0.0404

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