GENERAL INFO

Title: 000155323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96144
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: -559.533195634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5425 0.1891 0.7462 0.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0849 -77.2305 -89.6831 2.2625 -1.8339 0.8149

JOB |

Energies

Energy Value Units
SCF Done: -559.533180699 Eh
Zero-point correction 0.265237 Eh
Thermal correction to Energy 0.278858 Eh
Thermal correction to Enthalpy 0.279802 Eh
Thermal correction to Gibbs Free Energy 0.223322 Eh
Sum of electronic and zero-point Energies -559.267943 Eh
Sum of electronic and thermal Energies -559.254322 Eh
Sum of electronic and thermal Enthalpies -559.253378 Eh
Sum of electronic and thermal Free Energies -559.309859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.2089 0.7397 0.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1111 -77.3071 -89.7373 2.2244 1.6496 -0.6590

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