GENERAL INFO

Title: 000195165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 1
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: -1031.22810460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0295 2.6924 1.6979 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1510 -140.6729 -143.2905 -8.7673 -19.5166 -3.2578

JOB |

Energies

Energy Value Units
SCF Done: -1031.22815340 Eh
Zero-point correction 0.402002 Eh
Thermal correction to Energy 0.422967 Eh
Thermal correction to Enthalpy 0.423911 Eh
Thermal correction to Gibbs Free Energy 0.350254 Eh
Sum of electronic and zero-point Energies -1030.826152 Eh
Sum of electronic and thermal Energies -1030.805186 Eh
Sum of electronic and thermal Enthalpies -1030.804242 Eh
Sum of electronic and thermal Free Energies -1030.877900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0927 3.0715 -0.6607 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5478 -144.5811 -139.2323 -20.7156 -7.4592 -1.3170

Report data Creative Commons License
This HTML file Creative Commons License