GENERAL INFO

Title: 000100776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3
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: -862.767779443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -0.7051 -0.1697 0.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4078 -114.5426 -129.4699 6.0437 4.4163 3.5081

JOB |

Energies

Energy Value Units
SCF Done: -862.767712833 Eh
Zero-point correction 0.373741 Eh
Thermal correction to Energy 0.392860 Eh
Thermal correction to Enthalpy 0.393804 Eh
Thermal correction to Gibbs Free Energy 0.323971 Eh
Sum of electronic and zero-point Energies -862.393972 Eh
Sum of electronic and thermal Energies -862.374853 Eh
Sum of electronic and thermal Enthalpies -862.373909 Eh
Sum of electronic and thermal Free Energies -862.443741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0598 -0.7153 0.1284 0.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2013 -114.4390 -129.7363 -6.4469 4.2949 -2.5986

Report data Creative Commons License
This HTML file Creative Commons License