GENERAL INFO

Title: 000293460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.825132060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6880 3.3528 0.6919 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1754 -86.5339 -97.3293 15.5089 -1.2276 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -688.825104940 Eh
Zero-point correction 0.266656 Eh
Thermal correction to Energy 0.280133 Eh
Thermal correction to Enthalpy 0.281077 Eh
Thermal correction to Gibbs Free Energy 0.226416 Eh
Sum of electronic and zero-point Energies -688.558449 Eh
Sum of electronic and thermal Energies -688.544972 Eh
Sum of electronic and thermal Enthalpies -688.544028 Eh
Sum of electronic and thermal Free Energies -688.598689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6000 -3.4208 0.6956 4.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2626 -87.3590 -97.3437 15.4187 1.1855 0.0140

Report data Creative Commons License
This HTML file Creative Commons License