GENERAL INFO

Title: 000056634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -744.262834160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4271 7.4852 -0.1560 8.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3731 -106.3586 -94.5404 7.9878 0.4169 1.9813

JOB |

Energies

Energy Value Units
SCF Done: -744.262877589 Eh
Zero-point correction 0.291319 Eh
Thermal correction to Energy 0.309013 Eh
Thermal correction to Enthalpy 0.309957 Eh
Thermal correction to Gibbs Free Energy 0.244701 Eh
Sum of electronic and zero-point Energies -743.971558 Eh
Sum of electronic and thermal Energies -743.953864 Eh
Sum of electronic and thermal Enthalpies -743.952920 Eh
Sum of electronic and thermal Free Energies -744.018177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9811 7.2078 -2.6378 8.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9203 -103.5963 -97.9102 6.6602 -2.7533 6.2612

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