GENERAL INFO

Title: 000202977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -688.784217733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9767 0.4933 0.9210 3.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2770 -76.7005 -100.5231 -9.0375 -2.9723 -3.0267

JOB |

Energies

Energy Value Units
SCF Done: -688.784236780 Eh
Zero-point correction 0.266136 Eh
Thermal correction to Energy 0.280485 Eh
Thermal correction to Enthalpy 0.281429 Eh
Thermal correction to Gibbs Free Energy 0.225726 Eh
Sum of electronic and zero-point Energies -688.518101 Eh
Sum of electronic and thermal Energies -688.503752 Eh
Sum of electronic and thermal Enthalpies -688.502808 Eh
Sum of electronic and thermal Free Energies -688.558511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9917 0.3925 -0.9204 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8633 -77.3550 -100.4784 9.7155 -2.7305 3.2375

Report data Creative Commons License
This HTML file Creative Commons License