GENERAL INFO

Title: 000208747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -635.891125462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 -1.3973 2.0103 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8823 -90.6017 -89.7698 3.1295 0.2410 -4.8551

JOB |

Energies

Energy Value Units
SCF Done: -635.891127369 Eh
Zero-point correction 0.290801 Eh
Thermal correction to Energy 0.306935 Eh
Thermal correction to Enthalpy 0.307880 Eh
Thermal correction to Gibbs Free Energy 0.244211 Eh
Sum of electronic and zero-point Energies -635.600327 Eh
Sum of electronic and thermal Energies -635.584192 Eh
Sum of electronic and thermal Enthalpies -635.583248 Eh
Sum of electronic and thermal Free Energies -635.646916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 2.2500 -0.9045 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1591 -85.9137 -94.5636 -2.8095 -2.2666 -2.6418

Report data Creative Commons License
This HTML file Creative Commons License