GENERAL INFO

Title: 000266220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2
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: -820.365046487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0022 1.1269 -0.2753 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5409 -98.5557 -104.2227 8.0345 -2.3359 5.8397

JOB |

Energies

Energy Value Units
SCF Done: -820.365017350 Eh
Zero-point correction 0.302987 Eh
Thermal correction to Energy 0.322545 Eh
Thermal correction to Enthalpy 0.323489 Eh
Thermal correction to Gibbs Free Energy 0.252875 Eh
Sum of electronic and zero-point Energies -820.062031 Eh
Sum of electronic and thermal Energies -820.042472 Eh
Sum of electronic and thermal Enthalpies -820.041528 Eh
Sum of electronic and thermal Free Energies -820.112143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1787 0.1145 -0.7706 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6644 -97.3867 -108.1850 2.6729 -5.5966 1.4297

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