GENERAL INFO

Title: 000027543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.029124544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1251 -0.1058 0.7460 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5039 -81.4838 -106.1906 7.3817 -4.1885 0.5743

JOB |

Energies

Energy Value Units
SCF Done: -728.029126959 Eh
Zero-point correction 0.294243 Eh
Thermal correction to Energy 0.310071 Eh
Thermal correction to Enthalpy 0.311015 Eh
Thermal correction to Gibbs Free Energy 0.251378 Eh
Sum of electronic and zero-point Energies -727.734884 Eh
Sum of electronic and thermal Energies -727.719056 Eh
Sum of electronic and thermal Enthalpies -727.718112 Eh
Sum of electronic and thermal Free Energies -727.777748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1351 -0.0330 0.7117 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1052 -82.1501 -106.3098 8.1333 3.9833 -0.7144

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