GENERAL INFO

Title: 000162470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101343
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: -898.720237610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2834 1.1767 -5.1420 5.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8390 -115.2006 -120.6976 -2.0887 9.0543 4.6417

JOB |

Energies

Energy Value Units
SCF Done: -898.720222870 Eh
Zero-point correction 0.352682 Eh
Thermal correction to Energy 0.371010 Eh
Thermal correction to Enthalpy 0.371954 Eh
Thermal correction to Gibbs Free Energy 0.305688 Eh
Sum of electronic and zero-point Energies -898.367541 Eh
Sum of electronic and thermal Energies -898.349213 Eh
Sum of electronic and thermal Enthalpies -898.348269 Eh
Sum of electronic and thermal Free Energies -898.414535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3164 1.0454 5.1556 5.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1905 -115.0992 -121.1895 1.8669 8.3832 -4.7972

Report data Creative Commons License
This HTML file Creative Commons License