GENERAL INFO

Title: 000128233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -597.591747587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5345 0.7250 -0.4023 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0750 -86.3141 -82.9478 -2.5204 3.0188 2.5439

JOB |

Energies

Energy Value Units
SCF Done: -597.591681069 Eh
Zero-point correction 0.274337 Eh
Thermal correction to Energy 0.286938 Eh
Thermal correction to Enthalpy 0.287882 Eh
Thermal correction to Gibbs Free Energy 0.236007 Eh
Sum of electronic and zero-point Energies -597.317344 Eh
Sum of electronic and thermal Energies -597.304743 Eh
Sum of electronic and thermal Enthalpies -597.303799 Eh
Sum of electronic and thermal Free Energies -597.355674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7409 0.0966 -0.0315 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5042 -90.0611 -82.0749 -2.1441 1.7986 2.1470

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