GENERAL INFO

Title: 000021246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14474
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: -805.513734461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4289 8.8966 0.0124 8.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1866 -128.1987 -110.8135 -1.2744 0.0360 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -805.513734754 Eh
Zero-point correction 0.337566 Eh
Thermal correction to Energy 0.357637 Eh
Thermal correction to Enthalpy 0.358581 Eh
Thermal correction to Gibbs Free Energy 0.290950 Eh
Sum of electronic and zero-point Energies -805.176168 Eh
Sum of electronic and thermal Energies -805.156098 Eh
Sum of electronic and thermal Enthalpies -805.155154 Eh
Sum of electronic and thermal Free Energies -805.222785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 -8.9070 -0.0072 8.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1309 -130.0546 -110.8133 0.0296 -0.0095 0.0112

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