GENERAL INFO

Title: 000142788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.285336653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 3.9870 -1.1230 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5325 -93.9329 -72.0147 -10.2587 2.2666 1.0909

JOB |

Energies

Energy Value Units
SCF Done: -520.285366796 Eh
Zero-point correction 0.235809 Eh
Thermal correction to Energy 0.248875 Eh
Thermal correction to Enthalpy 0.249819 Eh
Thermal correction to Gibbs Free Energy 0.196099 Eh
Sum of electronic and zero-point Energies -520.049558 Eh
Sum of electronic and thermal Energies -520.036492 Eh
Sum of electronic and thermal Enthalpies -520.035547 Eh
Sum of electronic and thermal Free Energies -520.089268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 4.0582 -0.8694 4.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2540 -97.2857 -71.8365 -6.9502 1.5833 -0.3028

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