GENERAL INFO

Title: 000047235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30461
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: -821.598966287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8599 -1.8745 2.4679 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4250 -95.7409 -113.9897 3.4443 -4.7368 -5.7719

JOB |

Energies

Energy Value Units
SCF Done: -821.598963343 Eh
Zero-point correction 0.326314 Eh
Thermal correction to Energy 0.346927 Eh
Thermal correction to Enthalpy 0.347871 Eh
Thermal correction to Gibbs Free Energy 0.275905 Eh
Sum of electronic and zero-point Energies -821.272649 Eh
Sum of electronic and thermal Energies -821.252036 Eh
Sum of electronic and thermal Enthalpies -821.251092 Eh
Sum of electronic and thermal Free Energies -821.323058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -1.8665 2.4620 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4807 -95.8762 -113.9035 3.2164 -5.2124 -5.7962

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