GENERAL INFO

Title: 000173409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -971.426273402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 1.4424 -0.3446 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0964 -121.2910 -133.0776 17.6757 -4.1582 -1.5533

JOB |

Energies

Energy Value Units
SCF Done: -971.426262333 Eh
Zero-point correction 0.307043 Eh
Thermal correction to Energy 0.327080 Eh
Thermal correction to Enthalpy 0.328024 Eh
Thermal correction to Gibbs Free Energy 0.256997 Eh
Sum of electronic and zero-point Energies -971.119219 Eh
Sum of electronic and thermal Energies -971.099182 Eh
Sum of electronic and thermal Enthalpies -971.098238 Eh
Sum of electronic and thermal Free Energies -971.169265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4734 -1.4206 -0.3009 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7164 -121.5344 -133.1766 17.3047 3.5074 1.1655

Report data Creative Commons License
This HTML file Creative Commons License