GENERAL INFO

Title: 000036334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -596.680418139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -1.8509 3.0997 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6907 -79.0595 -89.4677 1.8774 -6.2554 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -596.680360673 Eh
Zero-point correction 0.262202 Eh
Thermal correction to Energy 0.276496 Eh
Thermal correction to Enthalpy 0.277440 Eh
Thermal correction to Gibbs Free Energy 0.221773 Eh
Sum of electronic and zero-point Energies -596.418158 Eh
Sum of electronic and thermal Energies -596.403865 Eh
Sum of electronic and thermal Enthalpies -596.402920 Eh
Sum of electronic and thermal Free Energies -596.458588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1655 2.0706 -2.9603 3.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6224 -78.4127 -90.2070 -2.0795 5.1736 0.2406

Report data Creative Commons License
This HTML file Creative Commons License