GENERAL INFO

Title: 000088058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56776
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: -766.321042426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9479 4.2851 -2.8892 5.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1638 -93.9946 -104.2563 -11.3695 1.4451 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -766.320980374 Eh
Zero-point correction 0.310547 Eh
Thermal correction to Energy 0.329651 Eh
Thermal correction to Enthalpy 0.330595 Eh
Thermal correction to Gibbs Free Energy 0.262041 Eh
Sum of electronic and zero-point Energies -766.010433 Eh
Sum of electronic and thermal Energies -765.991329 Eh
Sum of electronic and thermal Enthalpies -765.990385 Eh
Sum of electronic and thermal Free Energies -766.058940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5276 4.8735 -2.2937 5.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8117 -96.6106 -103.9287 -12.4797 -0.3317 1.8029

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