GENERAL INFO

Title: 000121305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 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: -745.253623992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2521 -2.1444 -0.3951 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7851 -92.8908 -106.2180 12.7050 -3.1231 -0.2530

JOB |

Energies

Energy Value Units
SCF Done: -745.253646429 Eh
Zero-point correction 0.302248 Eh
Thermal correction to Energy 0.319971 Eh
Thermal correction to Enthalpy 0.320915 Eh
Thermal correction to Gibbs Free Energy 0.254409 Eh
Sum of electronic and zero-point Energies -744.951399 Eh
Sum of electronic and thermal Energies -744.933676 Eh
Sum of electronic and thermal Enthalpies -744.932731 Eh
Sum of electronic and thermal Free Energies -744.999238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1635 2.1814 0.4584 2.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4614 -93.9912 -106.2478 -12.7625 2.6955 0.3513

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