GENERAL INFO

Title: 000004914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4083
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: -766.332819858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9025 3.0153 2.3850 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9298 -102.4562 -105.8446 4.0684 1.3293 0.6945

JOB |

Energies

Energy Value Units
SCF Done: -766.332768893 Eh
Zero-point correction 0.311565 Eh
Thermal correction to Energy 0.329416 Eh
Thermal correction to Enthalpy 0.330361 Eh
Thermal correction to Gibbs Free Energy 0.264527 Eh
Sum of electronic and zero-point Energies -766.021204 Eh
Sum of electronic and thermal Energies -766.003352 Eh
Sum of electronic and thermal Enthalpies -766.002408 Eh
Sum of electronic and thermal Free Energies -766.068242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8863 -3.2422 -2.0864 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7691 -102.6910 -106.0371 -4.9362 -1.2449 0.1708

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