GENERAL INFO

Title: 000286024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.990451773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 -0.0580 0.7421 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6659 -97.0431 -113.1078 -0.0678 -1.7337 0.5282

JOB |

Energies

Energy Value Units
SCF Done: -712.990462356 Eh
Zero-point correction 0.315791 Eh
Thermal correction to Energy 0.329921 Eh
Thermal correction to Enthalpy 0.330865 Eh
Thermal correction to Gibbs Free Energy 0.275222 Eh
Sum of electronic and zero-point Energies -712.674671 Eh
Sum of electronic and thermal Energies -712.660541 Eh
Sum of electronic and thermal Enthalpies -712.659597 Eh
Sum of electronic and thermal Free Energies -712.715240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 -0.0469 0.7426 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0683 -97.0388 -113.1232 -0.1118 -1.5920 0.4697

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