GENERAL INFO

Title: 000040140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25820
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: -730.432317917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -2.9549 -1.7393 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5996 -108.5832 -93.6689 1.3261 3.5859 -1.2980

JOB |

Energies

Energy Value Units
SCF Done: -730.432374665 Eh
Zero-point correction 0.336201 Eh
Thermal correction to Energy 0.354884 Eh
Thermal correction to Enthalpy 0.355828 Eh
Thermal correction to Gibbs Free Energy 0.284158 Eh
Sum of electronic and zero-point Energies -730.096174 Eh
Sum of electronic and thermal Energies -730.077490 Eh
Sum of electronic and thermal Enthalpies -730.076546 Eh
Sum of electronic and thermal Free Energies -730.148216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 2.6630 -2.1580 3.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1174 -107.6325 -95.0337 1.4977 -4.7906 3.4774

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