GENERAL INFO

Title: 000004456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.447069754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6307 -1.6404 0.2236 7.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9140 -77.3653 -90.5003 -9.1762 5.5310 -3.1371

JOB |

Energies

Energy Value Units
SCF Done: -727.447141156 Eh
Zero-point correction 0.296971 Eh
Thermal correction to Energy 0.314463 Eh
Thermal correction to Enthalpy 0.315408 Eh
Thermal correction to Gibbs Free Energy 0.250777 Eh
Sum of electronic and zero-point Energies -727.150170 Eh
Sum of electronic and thermal Energies -727.132678 Eh
Sum of electronic and thermal Enthalpies -727.131734 Eh
Sum of electronic and thermal Free Energies -727.196364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5679 -1.0750 -0.0021 7.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1929 -76.6950 -91.4199 -10.1348 0.0137 0.0803

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