GENERAL INFO

Title: 000208424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122071
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: -821.634140777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0253 3.4562 0.1544 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9785 -106.8527 -106.2914 0.1904 -0.0006 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -821.634144711 Eh
Zero-point correction 0.329473 Eh
Thermal correction to Energy 0.347615 Eh
Thermal correction to Enthalpy 0.348559 Eh
Thermal correction to Gibbs Free Energy 0.283365 Eh
Sum of electronic and zero-point Energies -821.304672 Eh
Sum of electronic and thermal Energies -821.286530 Eh
Sum of electronic and thermal Enthalpies -821.285585 Eh
Sum of electronic and thermal Free Energies -821.350780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9993 -3.4747 0.0003 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9470 -107.2296 -106.2893 0.0577 -0.0414 -0.0166

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