GENERAL INFO

Title: 000027392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -766.308339426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 1.4238 3.0821 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5745 -101.4168 -101.9838 7.4772 6.2542 -3.8261

JOB |

Energies

Energy Value Units
SCF Done: -766.308343259 Eh
Zero-point correction 0.310325 Eh
Thermal correction to Energy 0.328751 Eh
Thermal correction to Enthalpy 0.329695 Eh
Thermal correction to Gibbs Free Energy 0.262427 Eh
Sum of electronic and zero-point Energies -765.998019 Eh
Sum of electronic and thermal Energies -765.979592 Eh
Sum of electronic and thermal Enthalpies -765.978648 Eh
Sum of electronic and thermal Free Energies -766.045916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0062 1.4232 -3.0693 3.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9448 -101.5169 -102.2270 -7.7168 6.9209 4.0544

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