GENERAL INFO

Title: 000175286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107174
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: -560.702030485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -2.0113 2.9063 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1545 -90.8116 -88.4627 6.5004 -9.9029 9.4646

JOB |

Energies

Energy Value Units
SCF Done: -560.702048821 Eh
Zero-point correction 0.284745 Eh
Thermal correction to Energy 0.300374 Eh
Thermal correction to Enthalpy 0.301319 Eh
Thermal correction to Gibbs Free Energy 0.240909 Eh
Sum of electronic and zero-point Energies -560.417303 Eh
Sum of electronic and thermal Energies -560.401674 Eh
Sum of electronic and thermal Enthalpies -560.400730 Eh
Sum of electronic and thermal Free Energies -560.461140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9380 1.7495 -3.1273 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2450 -89.5596 -91.0076 -5.0190 10.0706 10.3370

Report data Creative Commons License
This HTML file Creative Commons License