GENERAL INFO

Title: 000096428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -706.038705094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9880 2.5637 -3.3251 4.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1688 -89.9382 -93.4615 8.6612 -7.6178 3.3519

JOB |

Energies

Energy Value Units
SCF Done: -706.038727691 Eh
Zero-point correction 0.278278 Eh
Thermal correction to Energy 0.292792 Eh
Thermal correction to Enthalpy 0.293736 Eh
Thermal correction to Gibbs Free Energy 0.236983 Eh
Sum of electronic and zero-point Energies -705.760450 Eh
Sum of electronic and thermal Energies -705.745936 Eh
Sum of electronic and thermal Enthalpies -705.744992 Eh
Sum of electronic and thermal Free Energies -705.801744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9240 -2.7130 -3.2238 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6414 -92.5557 -92.4830 9.7842 6.1198 -3.6321

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