GENERAL INFO

Title: 000059929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1
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: -689.971491277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5750 -2.8706 -2.5836 3.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1760 -92.6055 -93.5143 -0.2033 -5.2129 2.0318

JOB |

Energies

Energy Value Units
SCF Done: -689.971508605 Eh
Zero-point correction 0.286627 Eh
Thermal correction to Energy 0.302091 Eh
Thermal correction to Enthalpy 0.303035 Eh
Thermal correction to Gibbs Free Energy 0.243013 Eh
Sum of electronic and zero-point Energies -689.684882 Eh
Sum of electronic and thermal Energies -689.669417 Eh
Sum of electronic and thermal Enthalpies -689.668473 Eh
Sum of electronic and thermal Free Energies -689.728495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 2.5007 2.9469 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5635 -93.1298 -93.3389 -0.3256 3.8674 2.8512

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