GENERAL INFO

Title: 000093905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -779.991896735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6780 -3.8910 0.0060 6.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4794 -97.3496 -102.7414 17.0914 1.1253 1.5689

JOB |

Energies

Energy Value Units
SCF Done: -779.991912820 Eh
Zero-point correction 0.256187 Eh
Thermal correction to Energy 0.272928 Eh
Thermal correction to Enthalpy 0.273872 Eh
Thermal correction to Gibbs Free Energy 0.212278 Eh
Sum of electronic and zero-point Energies -779.735726 Eh
Sum of electronic and thermal Energies -779.718985 Eh
Sum of electronic and thermal Enthalpies -779.718041 Eh
Sum of electronic and thermal Free Energies -779.779635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1776 -4.4236 0.0073 6.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7559 -101.7116 -102.8661 -15.5521 0.0025 0.0115

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