GENERAL INFO

Title: 000023132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -900.837945895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8367 3.4857 -0.0277 4.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5817 -126.9423 -130.4693 -1.1689 -2.2121 -2.7569

JOB |

Energies

Energy Value Units
SCF Done: -900.837843028 Eh
Zero-point correction 0.377098 Eh
Thermal correction to Energy 0.397199 Eh
Thermal correction to Enthalpy 0.398143 Eh
Thermal correction to Gibbs Free Energy 0.326396 Eh
Sum of electronic and zero-point Energies -900.460745 Eh
Sum of electronic and thermal Energies -900.440644 Eh
Sum of electronic and thermal Enthalpies -900.439700 Eh
Sum of electronic and thermal Free Energies -900.511447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0061 -3.3303 -0.2763 4.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2359 -127.2447 -131.1179 -0.2079 1.8649 -2.5590

Report data Creative Commons License
This HTML file Creative Commons License