GENERAL INFO

Title: 000005195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.457990274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4222 1.1797 0.2796 1.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8677 -86.5711 -81.4425 0.4379 0.2101 -3.3310

JOB |

Energies

Energy Value Units
SCF Done: -559.457966089 Eh
Zero-point correction 0.261915 Eh
Thermal correction to Energy 0.276820 Eh
Thermal correction to Enthalpy 0.277764 Eh
Thermal correction to Gibbs Free Energy 0.218609 Eh
Sum of electronic and zero-point Energies -559.196051 Eh
Sum of electronic and thermal Energies -559.181146 Eh
Sum of electronic and thermal Enthalpies -559.180202 Eh
Sum of electronic and thermal Free Energies -559.239357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4290 0.1406 1.2022 1.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7984 -80.7336 -87.4760 -0.1551 -0.4937 -2.6449

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