GENERAL INFO

Title: 000116450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.488959467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3096 5.5867 1.0428 9.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4220 -59.7045 -103.0496 10.5194 4.9405 -5.3711

JOB |

Energies

Energy Value Units
SCF Done: -861.488964713 Eh
Zero-point correction 0.382387 Eh
Thermal correction to Energy 0.403831 Eh
Thermal correction to Enthalpy 0.404775 Eh
Thermal correction to Gibbs Free Energy 0.333118 Eh
Sum of electronic and zero-point Energies -861.106577 Eh
Sum of electronic and thermal Energies -861.085133 Eh
Sum of electronic and thermal Enthalpies -861.084189 Eh
Sum of electronic and thermal Free Energies -861.155846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6016 4.8616 -1.5966 9.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
14.5720 -59.9064 -102.1805 -13.2082 7.6824 5.3814

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