GENERAL INFO

Title: 000047616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.860271283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 0.4135 0.0897 0.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2573 -91.5037 -96.6880 -1.3927 -3.3846 -1.0404

JOB |

Energies

Energy Value Units
SCF Done: -709.860281205 Eh
Zero-point correction 0.272953 Eh
Thermal correction to Energy 0.289511 Eh
Thermal correction to Enthalpy 0.290455 Eh
Thermal correction to Gibbs Free Energy 0.225879 Eh
Sum of electronic and zero-point Energies -709.587328 Eh
Sum of electronic and thermal Energies -709.570770 Eh
Sum of electronic and thermal Enthalpies -709.569826 Eh
Sum of electronic and thermal Free Energies -709.634402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 0.4259 0.0837 0.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5157 -91.3403 -96.5173 -2.1837 -3.7118 -0.9325

Report data Creative Commons License
This HTML file Creative Commons License