GENERAL INFO

Title: 000036245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23911
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: -596.640663390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4399 0.4217 1.9750 2.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7967 -76.5298 -85.0912 -5.1730 4.4375 2.3086

JOB |

Energies

Energy Value Units
SCF Done: -596.640671866 Eh
Zero-point correction 0.264334 Eh
Thermal correction to Energy 0.278618 Eh
Thermal correction to Enthalpy 0.279562 Eh
Thermal correction to Gibbs Free Energy 0.223689 Eh
Sum of electronic and zero-point Energies -596.376338 Eh
Sum of electronic and thermal Energies -596.362054 Eh
Sum of electronic and thermal Enthalpies -596.361110 Eh
Sum of electronic and thermal Free Energies -596.416983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4527 -0.4195 1.9726 2.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6234 -76.6728 -85.2925 -5.2654 -4.3983 -2.3243

Report data Creative Commons License
This HTML file Creative Commons License