GENERAL INFO

Title: 000014368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 3
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: -856.283378217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2022 -0.4157 -0.8367 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2597 -114.1352 -107.5201 -5.0581 -4.9008 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -856.283458624 Eh
Zero-point correction 0.280018 Eh
Thermal correction to Energy 0.299468 Eh
Thermal correction to Enthalpy 0.300412 Eh
Thermal correction to Gibbs Free Energy 0.230024 Eh
Sum of electronic and zero-point Energies -856.003440 Eh
Sum of electronic and thermal Energies -855.983991 Eh
Sum of electronic and thermal Enthalpies -855.983047 Eh
Sum of electronic and thermal Free Energies -856.053434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1903 -0.6080 -0.7457 2.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8006 -113.4207 -107.8165 -6.2254 -3.9950 1.2634

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