GENERAL INFO

Title: 000183848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113069
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: -730.463786494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8906 3.5781 0.7462 4.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0645 -100.4310 -107.9314 -13.3637 -4.9827 1.5903

JOB |

Energies

Energy Value Units
SCF Done: -730.463793693 Eh
Zero-point correction 0.334927 Eh
Thermal correction to Energy 0.354446 Eh
Thermal correction to Enthalpy 0.355390 Eh
Thermal correction to Gibbs Free Energy 0.285486 Eh
Sum of electronic and zero-point Energies -730.128866 Eh
Sum of electronic and thermal Energies -730.109348 Eh
Sum of electronic and thermal Enthalpies -730.108404 Eh
Sum of electronic and thermal Free Energies -730.178307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8905 -3.6508 0.1717 4.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1506 -99.8808 -108.1131 -14.0653 3.3185 -0.5635

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