GENERAL INFO

Title: 000049110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29918
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: -821.593480604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1279 0.8747 -1.2338 3.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8853 -99.3472 -113.4527 -3.7382 -4.2312 1.3574

JOB |

Energies

Energy Value Units
SCF Done: -821.593431569 Eh
Zero-point correction 0.326057 Eh
Thermal correction to Energy 0.346315 Eh
Thermal correction to Enthalpy 0.347259 Eh
Thermal correction to Gibbs Free Energy 0.275711 Eh
Sum of electronic and zero-point Energies -821.267375 Eh
Sum of electronic and thermal Energies -821.247117 Eh
Sum of electronic and thermal Enthalpies -821.246172 Eh
Sum of electronic and thermal Free Energies -821.317720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7483 -1.4625 -1.5411 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2224 -100.8634 -112.9061 -2.9510 4.6519 1.4576

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