GENERAL INFO

Title: 000208420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -821.635080357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3936 1.0470 0.0488 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3054 -112.7407 -106.4769 -7.2044 -0.2455 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -821.635089401 Eh
Zero-point correction 0.329391 Eh
Thermal correction to Energy 0.347602 Eh
Thermal correction to Enthalpy 0.348546 Eh
Thermal correction to Gibbs Free Energy 0.283277 Eh
Sum of electronic and zero-point Energies -821.305699 Eh
Sum of electronic and thermal Energies -821.287488 Eh
Sum of electronic and thermal Enthalpies -821.286543 Eh
Sum of electronic and thermal Free Energies -821.351812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 1.0915 0.0027 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8922 -112.4415 -106.4772 -7.5125 -0.0135 0.0048

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