GENERAL INFO

Title: 000093779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64924
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: -862.787823892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2857 -1.7137 -0.2860 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2067 -112.3248 -127.8544 -3.8163 3.1289 -2.4111

JOB |

Energies

Energy Value Units
SCF Done: -862.787742462 Eh
Zero-point correction 0.375172 Eh
Thermal correction to Energy 0.394107 Eh
Thermal correction to Enthalpy 0.395052 Eh
Thermal correction to Gibbs Free Energy 0.326250 Eh
Sum of electronic and zero-point Energies -862.412570 Eh
Sum of electronic and thermal Energies -862.393635 Eh
Sum of electronic and thermal Enthalpies -862.392691 Eh
Sum of electronic and thermal Free Energies -862.461493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 1.5974 -0.6007 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3516 -111.7905 -128.2077 -3.8388 -2.3950 -0.6358

Report data Creative Commons License
This HTML file Creative Commons License