GENERAL INFO

Title: 000068840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -712.952462326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 -0.1201 0.1709 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7233 -103.6244 -101.6794 -6.4929 -6.0494 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -712.952389930 Eh
Zero-point correction 0.310820 Eh
Thermal correction to Energy 0.328051 Eh
Thermal correction to Enthalpy 0.328995 Eh
Thermal correction to Gibbs Free Energy 0.264800 Eh
Sum of electronic and zero-point Energies -712.641570 Eh
Sum of electronic and thermal Energies -712.624339 Eh
Sum of electronic and thermal Enthalpies -712.623395 Eh
Sum of electronic and thermal Free Energies -712.687590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2631 -0.1108 0.0759 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4228 -103.4941 -104.1489 6.2441 -6.4513 0.9841

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