GENERAL INFO

Title: 000052568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -897.744934504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 0.2120 1.2392 1.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8357 -104.9386 -124.4501 13.5797 12.9539 5.9517

JOB |

Energies

Energy Value Units
SCF Done: -897.744938768 Eh
Zero-point correction 0.340612 Eh
Thermal correction to Energy 0.361652 Eh
Thermal correction to Enthalpy 0.362596 Eh
Thermal correction to Gibbs Free Energy 0.288198 Eh
Sum of electronic and zero-point Energies -897.404327 Eh
Sum of electronic and thermal Energies -897.383287 Eh
Sum of electronic and thermal Enthalpies -897.382343 Eh
Sum of electronic and thermal Free Energies -897.456741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5628 0.6773 1.1112 1.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0450 -102.6684 -124.5562 17.5275 8.6471 -1.0916

Report data Creative Commons License
This HTML file Creative Commons License