GENERAL INFO

Title: 000261226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.633375520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8973 1.1044 -0.7209 5.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1800 -111.5396 -114.4578 10.7864 -8.0612 -2.2345

JOB |

Energies

Energy Value Units
SCF Done: -859.633374733 Eh
Zero-point correction 0.331473 Eh
Thermal correction to Energy 0.352315 Eh
Thermal correction to Enthalpy 0.353259 Eh
Thermal correction to Gibbs Free Energy 0.279905 Eh
Sum of electronic and zero-point Energies -859.301902 Eh
Sum of electronic and thermal Energies -859.281060 Eh
Sum of electronic and thermal Enthalpies -859.280116 Eh
Sum of electronic and thermal Free Energies -859.353469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8592 -1.4460 -0.1286 5.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2122 -111.3471 -115.6128 -13.2624 0.0259 0.2080

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