GENERAL INFO

Title: 000046983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30698
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: -727.449819058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4534 -2.6683 0.1328 9.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6815 -81.8927 -91.3786 -1.8492 -3.5490 0.9729

JOB |

Energies

Energy Value Units
SCF Done: -727.449805786 Eh
Zero-point correction 0.297458 Eh
Thermal correction to Energy 0.314912 Eh
Thermal correction to Enthalpy 0.315856 Eh
Thermal correction to Gibbs Free Energy 0.252057 Eh
Sum of electronic and zero-point Energies -727.152348 Eh
Sum of electronic and thermal Energies -727.134894 Eh
Sum of electronic and thermal Enthalpies -727.133950 Eh
Sum of electronic and thermal Free Energies -727.197749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4661 -2.2261 -0.0879 9.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8355 -80.9438 -91.5768 -7.2665 -0.3092 -0.2623

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