GENERAL INFO

Title: 000208435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 2
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: -973.857245202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -2.5685 -0.8528 4.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0868 -120.7145 -126.4830 12.3502 7.2977 -2.2253

JOB |

Energies

Energy Value Units
SCF Done: -973.857347437 Eh
Zero-point correction 0.353716 Eh
Thermal correction to Energy 0.373956 Eh
Thermal correction to Enthalpy 0.374900 Eh
Thermal correction to Gibbs Free Energy 0.304510 Eh
Sum of electronic and zero-point Energies -973.503631 Eh
Sum of electronic and thermal Energies -973.483391 Eh
Sum of electronic and thermal Enthalpies -973.482447 Eh
Sum of electronic and thermal Free Energies -973.552838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6057 2.7000 -0.0637 4.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3535 -122.0507 -125.9636 -12.9063 -4.4026 -4.2700

Report data Creative Commons License
This HTML file Creative Commons License