GENERAL INFO

Title: 000145488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -704.788015245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5443 1.3328 0.3341 8.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7172 -61.9068 -97.6779 6.2178 0.5122 -0.7358

JOB |

Energies

Energy Value Units
SCF Done: -704.788018418 Eh
Zero-point correction 0.249585 Eh
Thermal correction to Energy 0.265545 Eh
Thermal correction to Enthalpy 0.266489 Eh
Thermal correction to Gibbs Free Energy 0.205369 Eh
Sum of electronic and zero-point Energies -704.538433 Eh
Sum of electronic and thermal Energies -704.522474 Eh
Sum of electronic and thermal Enthalpies -704.521529 Eh
Sum of electronic and thermal Free Energies -704.582649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6538 0.0479 0.0229 8.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0332 -61.4052 -97.6795 -3.3190 0.1461 -0.0167

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