GENERAL INFO

Title: 000144950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.712157934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6897 -1.1367 -0.2835 2.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3994 -80.7710 -88.0494 -0.6912 1.3982 1.6684

JOB |

Energies

Energy Value Units
SCF Done: -560.712181002 Eh
Zero-point correction 0.287960 Eh
Thermal correction to Energy 0.302269 Eh
Thermal correction to Enthalpy 0.303214 Eh
Thermal correction to Gibbs Free Energy 0.247095 Eh
Sum of electronic and zero-point Energies -560.424221 Eh
Sum of electronic and thermal Energies -560.409912 Eh
Sum of electronic and thermal Enthalpies -560.408967 Eh
Sum of electronic and thermal Free Energies -560.465086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3696 -1.5231 0.1770 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6675 -80.4421 -88.3832 0.3403 1.4195 -0.4769

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