GENERAL INFO

Title: 000023630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15934
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: -560.712625625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5921 -1.1965 0.1407 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8566 -81.0910 -88.1970 1.2060 0.7218 -0.6301

JOB |

Energies

Energy Value Units
SCF Done: -560.712633444 Eh
Zero-point correction 0.287639 Eh
Thermal correction to Energy 0.301697 Eh
Thermal correction to Enthalpy 0.302642 Eh
Thermal correction to Gibbs Free Energy 0.245765 Eh
Sum of electronic and zero-point Energies -560.424995 Eh
Sum of electronic and thermal Energies -560.410936 Eh
Sum of electronic and thermal Enthalpies -560.409992 Eh
Sum of electronic and thermal Free Energies -560.466869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5666 -1.2010 -0.1963 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1510 -81.1289 -88.1394 -0.9430 0.6986 0.9199

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