GENERAL INFO

Title: 000192171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114716
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: -709.854541434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 1.4416 -0.3629 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5692 -89.5905 -98.8902 -11.9235 -2.4536 -0.7790

JOB |

Energies

Energy Value Units
SCF Done: -709.854544343 Eh
Zero-point correction 0.277944 Eh
Thermal correction to Energy 0.291852 Eh
Thermal correction to Enthalpy 0.292796 Eh
Thermal correction to Gibbs Free Energy 0.238494 Eh
Sum of electronic and zero-point Energies -709.576600 Eh
Sum of electronic and thermal Energies -709.562693 Eh
Sum of electronic and thermal Enthalpies -709.561749 Eh
Sum of electronic and thermal Free Energies -709.616050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8384 -1.4485 0.3735 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6864 -89.3033 -98.9388 12.0919 2.2967 -0.8438

Report data Creative Commons License
This HTML file Creative Commons License