GENERAL INFO

Title: 000121115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.821055649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1180 -1.0575 2.3585 12.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7180 -86.3802 -98.2037 2.5965 2.7159 0.7227

JOB |

Energies

Energy Value Units
SCF Done: -730.821053857 Eh
Zero-point correction 0.348917 Eh
Thermal correction to Energy 0.367756 Eh
Thermal correction to Enthalpy 0.368700 Eh
Thermal correction to Gibbs Free Energy 0.302199 Eh
Sum of electronic and zero-point Energies -730.472137 Eh
Sum of electronic and thermal Energies -730.453298 Eh
Sum of electronic and thermal Enthalpies -730.452354 Eh
Sum of electronic and thermal Free Energies -730.518855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1691 1.6857 -1.9881 11.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2389 -86.3971 -98.2427 -1.0891 -1.1524 1.2992

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