GENERAL INFO

Title: 000207639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -898.668703573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9427 -0.2595 -1.8097 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9593 -118.8195 -129.2054 7.6131 0.3563 -1.1830

JOB |

Energies

Energy Value Units
SCF Done: -898.668640177 Eh
Zero-point correction 0.349139 Eh
Thermal correction to Energy 0.367886 Eh
Thermal correction to Enthalpy 0.368830 Eh
Thermal correction to Gibbs Free Energy 0.299566 Eh
Sum of electronic and zero-point Energies -898.319501 Eh
Sum of electronic and thermal Energies -898.300755 Eh
Sum of electronic and thermal Enthalpies -898.299810 Eh
Sum of electronic and thermal Free Energies -898.369074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0113 -0.2412 1.7358 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6606 -118.4501 -129.0811 -7.8907 0.5364 1.1427

Report data Creative Commons License
This HTML file Creative Commons License