GENERAL INFO

Title: 000202331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.126353656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2780 0.2093 0.1395 11.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8087 -74.3424 -77.3335 1.1667 0.7847 4.0283

JOB |

Energies

Energy Value Units
SCF Done: -561.126394884 Eh
Zero-point correction 0.304808 Eh
Thermal correction to Energy 0.317995 Eh
Thermal correction to Enthalpy 0.318940 Eh
Thermal correction to Gibbs Free Energy 0.265423 Eh
Sum of electronic and zero-point Energies -560.821586 Eh
Sum of electronic and thermal Energies -560.808399 Eh
Sum of electronic and thermal Enthalpies -560.807455 Eh
Sum of electronic and thermal Free Energies -560.860972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2740 0.1209 -0.0230 10.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3009 -71.5593 -80.1356 0.9691 0.0154 -0.0867

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