GENERAL INFO

Title: 000047229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 2
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: -805.573853312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 0.0605 -0.6547 0.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2168 -103.8568 -115.1107 1.6220 -6.6507 5.4752

JOB |

Energies

Energy Value Units
SCF Done: -805.573803073 Eh
Zero-point correction 0.338629 Eh
Thermal correction to Energy 0.357905 Eh
Thermal correction to Enthalpy 0.358849 Eh
Thermal correction to Gibbs Free Energy 0.287366 Eh
Sum of electronic and zero-point Energies -805.235174 Eh
Sum of electronic and thermal Energies -805.215898 Eh
Sum of electronic and thermal Enthalpies -805.214954 Eh
Sum of electronic and thermal Free Energies -805.286438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 -0.0066 -0.6628 0.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2453 -102.8178 -115.9221 1.1119 -7.2941 4.0966

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