GENERAL INFO

Title: 000202976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120989
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: -688.789263769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3055 -0.1202 0.3821 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2636 -74.5917 -97.0528 -5.1649 1.5195 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -688.789265918 Eh
Zero-point correction 0.266267 Eh
Thermal correction to Energy 0.280608 Eh
Thermal correction to Enthalpy 0.281552 Eh
Thermal correction to Gibbs Free Energy 0.225696 Eh
Sum of electronic and zero-point Energies -688.522999 Eh
Sum of electronic and thermal Energies -688.508658 Eh
Sum of electronic and thermal Enthalpies -688.507714 Eh
Sum of electronic and thermal Free Energies -688.563570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3085 -0.0914 0.3793 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1924 -74.8041 -97.0635 -5.9124 1.5313 -0.0565

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