GENERAL INFO

Title: 000003676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1819
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: -730.435084513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 -0.9891 -4.0903 4.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4976 -96.7337 -109.6783 -0.2331 -3.9599 4.4330

JOB |

Energies

Energy Value Units
SCF Done: -730.435012884 Eh
Zero-point correction 0.333639 Eh
Thermal correction to Energy 0.352022 Eh
Thermal correction to Enthalpy 0.352967 Eh
Thermal correction to Gibbs Free Energy 0.286197 Eh
Sum of electronic and zero-point Energies -730.101374 Eh
Sum of electronic and thermal Energies -730.082990 Eh
Sum of electronic and thermal Enthalpies -730.082046 Eh
Sum of electronic and thermal Free Energies -730.148816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 -1.6552 -3.8672 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5643 -95.6436 -110.8791 -0.5906 -2.9181 2.0751

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