GENERAL INFO

Title: 000210087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122551
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: -560.755923158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0807 0.3050 0.0422 2.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6536 -83.2568 -82.9794 -4.0749 -0.1815 -3.0774

JOB |

Energies

Energy Value Units
SCF Done: -560.755881344 Eh
Zero-point correction 0.290425 Eh
Thermal correction to Energy 0.303600 Eh
Thermal correction to Enthalpy 0.304544 Eh
Thermal correction to Gibbs Free Energy 0.250552 Eh
Sum of electronic and zero-point Energies -560.465456 Eh
Sum of electronic and thermal Energies -560.452281 Eh
Sum of electronic and thermal Enthalpies -560.451337 Eh
Sum of electronic and thermal Free Energies -560.505329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 0.1903 0.1551 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9288 -82.6681 -83.9271 -4.1061 -0.6833 -2.8735

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