GENERAL INFO

Title: 000077319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3
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: -744.989282240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1745 -0.2348 -0.1403 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8669 -102.3628 -106.1325 0.2622 -1.6233 -7.8164

JOB |

Energies

Energy Value Units
SCF Done: -744.989327585 Eh
Zero-point correction 0.285549 Eh
Thermal correction to Energy 0.302537 Eh
Thermal correction to Enthalpy 0.303482 Eh
Thermal correction to Gibbs Free Energy 0.239823 Eh
Sum of electronic and zero-point Energies -744.703779 Eh
Sum of electronic and thermal Energies -744.686790 Eh
Sum of electronic and thermal Enthalpies -744.685846 Eh
Sum of electronic and thermal Free Energies -744.749504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1638 0.1115 0.3882 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5206 -96.2358 -112.1911 -1.2660 2.1526 0.3886

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