GENERAL INFO

Title: 000214393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N
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: -560.702845323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 1.1696 0.5801 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0749 -88.9125 -83.2883 -0.7317 0.7881 -3.9877

JOB |

Energies

Energy Value Units
SCF Done: -560.702825596 Eh
Zero-point correction 0.285815 Eh
Thermal correction to Energy 0.300913 Eh
Thermal correction to Enthalpy 0.301857 Eh
Thermal correction to Gibbs Free Energy 0.241695 Eh
Sum of electronic and zero-point Energies -560.417011 Eh
Sum of electronic and thermal Energies -560.401912 Eh
Sum of electronic and thermal Enthalpies -560.400968 Eh
Sum of electronic and thermal Free Energies -560.461130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 -1.3329 0.3650 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3129 -90.1372 -82.0501 1.0954 -1.3228 2.5716

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