GENERAL INFO

Title: 000118004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -521.499623925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 0.5205 0.7562 0.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0426 -74.6404 -79.9638 3.5171 -0.2661 3.1701

JOB |

Energies

Energy Value Units
SCF Done: -521.499637015 Eh
Zero-point correction 0.263138 Eh
Thermal correction to Energy 0.274785 Eh
Thermal correction to Enthalpy 0.275729 Eh
Thermal correction to Gibbs Free Energy 0.224673 Eh
Sum of electronic and zero-point Energies -521.236499 Eh
Sum of electronic and thermal Energies -521.224852 Eh
Sum of electronic and thermal Enthalpies -521.223908 Eh
Sum of electronic and thermal Free Energies -521.274964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2469 -0.4559 0.7882 0.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8830 -75.3457 -79.4697 3.5821 0.0589 -3.4780

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