GENERAL INFO

Title: 000036893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.374392203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3384 4.0844 -0.6569 7.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0575 -62.5046 -90.9559 11.9739 6.5601 1.3334

JOB |

Energies

Energy Value Units
SCF Done: -706.374410623 Eh
Zero-point correction 0.287936 Eh
Thermal correction to Energy 0.304057 Eh
Thermal correction to Enthalpy 0.305001 Eh
Thermal correction to Gibbs Free Energy 0.240973 Eh
Sum of electronic and zero-point Energies -706.086475 Eh
Sum of electronic and thermal Energies -706.070354 Eh
Sum of electronic and thermal Enthalpies -706.069410 Eh
Sum of electronic and thermal Free Energies -706.133438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7941 -3.6477 -0.4696 8.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0161 -64.0693 -90.8952 10.9997 -6.8547 -1.9691

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