GENERAL INFO

Title: 000047190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.421446992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 1.2017 -2.3663 2.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1273 -101.0152 -94.4816 1.1640 -2.0923 1.9235

JOB |

Energies

Energy Value Units
SCF Done: -730.421474009 Eh
Zero-point correction 0.334401 Eh
Thermal correction to Energy 0.353415 Eh
Thermal correction to Enthalpy 0.354360 Eh
Thermal correction to Gibbs Free Energy 0.285366 Eh
Sum of electronic and zero-point Energies -730.087073 Eh
Sum of electronic and thermal Energies -730.068059 Eh
Sum of electronic and thermal Enthalpies -730.067114 Eh
Sum of electronic and thermal Free Energies -730.136108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 1.8208 1.9729 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2029 -93.8620 -101.4463 -0.4650 1.6222 1.2573

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