GENERAL INFO

Title: 000150508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -899.612561839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1300 2.9344 -3.3041 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2057 -138.2953 -131.8671 22.6230 -11.0658 9.8113

JOB |

Energies

Energy Value Units
SCF Done: -899.612553245 Eh
Zero-point correction 0.357161 Eh
Thermal correction to Energy 0.376594 Eh
Thermal correction to Enthalpy 0.377538 Eh
Thermal correction to Gibbs Free Energy 0.309045 Eh
Sum of electronic and zero-point Energies -899.255392 Eh
Sum of electronic and thermal Energies -899.235960 Eh
Sum of electronic and thermal Enthalpies -899.235016 Eh
Sum of electronic and thermal Free Energies -899.303508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9731 2.7910 -3.6079 6.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2225 -137.9746 -134.1377 21.0956 -12.1695 11.1207

Report data Creative Commons License
This HTML file Creative Commons License