GENERAL INFO

Title: 000025596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -820.153684594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9166 3.5943 1.6130 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7703 -111.2280 -110.3765 2.1426 1.5822 2.9293

JOB |

Energies

Energy Value Units
SCF Done: -820.153691053 Eh
Zero-point correction 0.292255 Eh
Thermal correction to Energy 0.310048 Eh
Thermal correction to Enthalpy 0.310992 Eh
Thermal correction to Gibbs Free Energy 0.241403 Eh
Sum of electronic and zero-point Energies -819.861436 Eh
Sum of electronic and thermal Energies -819.843644 Eh
Sum of electronic and thermal Enthalpies -819.842699 Eh
Sum of electronic and thermal Free Energies -819.912288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9250 -3.6567 -1.4494 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9008 -111.0617 -110.6422 -2.2889 -1.4803 2.9138

Report data Creative Commons License
This HTML file Creative Commons License