GENERAL INFO

Title: 000036178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -903.235503333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8126 0.4012 -1.2840 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4517 -136.1443 -122.3987 -1.2053 -4.4818 -4.4881

JOB |

Energies

Energy Value Units
SCF Done: -903.235472949 Eh
Zero-point correction 0.429148 Eh
Thermal correction to Energy 0.448610 Eh
Thermal correction to Enthalpy 0.449555 Eh
Thermal correction to Gibbs Free Energy 0.379214 Eh
Sum of electronic and zero-point Energies -902.806325 Eh
Sum of electronic and thermal Energies -902.786862 Eh
Sum of electronic and thermal Enthalpies -902.785918 Eh
Sum of electronic and thermal Free Energies -902.856259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7906 -1.4001 0.1186 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9975 -121.0417 -137.3573 -3.4563 2.1952 -0.5352

Report data Creative Commons License
This HTML file Creative Commons License