GENERAL INFO

Title: 000193626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.423374064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4663 1.0657 2.0009 12.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2133 -81.9089 -89.9520 5.7420 3.0242 -0.7574

JOB |

Energies

Energy Value Units
SCF Done: -711.423351189 Eh
Zero-point correction 0.309525 Eh
Thermal correction to Energy 0.326605 Eh
Thermal correction to Enthalpy 0.327549 Eh
Thermal correction to Gibbs Free Energy 0.264293 Eh
Sum of electronic and zero-point Energies -711.113826 Eh
Sum of electronic and thermal Energies -711.096746 Eh
Sum of electronic and thermal Enthalpies -711.095802 Eh
Sum of electronic and thermal Free Energies -711.159058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9980 0.1597 2.1465 11.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3313 -82.9543 -89.0676 -1.1313 1.7286 -2.3728

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