GENERAL INFO

Title: 000236940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3
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: -902.020372458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 1.0593 0.3355 1.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6054 -123.9042 -137.0816 -2.1557 0.4846 6.7824

JOB |

Energies

Energy Value Units
SCF Done: -902.020374409 Eh
Zero-point correction 0.397944 Eh
Thermal correction to Energy 0.420726 Eh
Thermal correction to Enthalpy 0.421670 Eh
Thermal correction to Gibbs Free Energy 0.343798 Eh
Sum of electronic and zero-point Energies -901.622430 Eh
Sum of electronic and thermal Energies -901.599648 Eh
Sum of electronic and thermal Enthalpies -901.598704 Eh
Sum of electronic and thermal Free Energies -901.676576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6711 1.1122 0.0535 1.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5002 -121.5613 -139.5617 -1.6411 0.5132 2.7403

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