GENERAL INFO

Title: 000175296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107170
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: -560.703209247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2186 2.3650 -2.6314 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9503 -91.2842 -89.7354 -6.8485 9.0902 9.9649

JOB |

Energies

Energy Value Units
SCF Done: -560.703103780 Eh
Zero-point correction 0.284529 Eh
Thermal correction to Energy 0.300309 Eh
Thermal correction to Enthalpy 0.301253 Eh
Thermal correction to Gibbs Free Energy 0.240280 Eh
Sum of electronic and zero-point Energies -560.418575 Eh
Sum of electronic and thermal Energies -560.402795 Eh
Sum of electronic and thermal Enthalpies -560.401850 Eh
Sum of electronic and thermal Free Energies -560.462824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1396 1.8876 -3.0499 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7744 -88.0950 -93.7720 -5.1239 10.1079 10.0644

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