GENERAL INFO

Title: 000295340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O
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: -746.490811935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9599 3.2346 1.6917 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0360 -98.2688 -107.7541 -12.8381 -5.2637 4.0665

JOB |

Energies

Energy Value Units
SCF Done: -746.490806640 Eh
Zero-point correction 0.324393 Eh
Thermal correction to Energy 0.343436 Eh
Thermal correction to Enthalpy 0.344380 Eh
Thermal correction to Gibbs Free Energy 0.275304 Eh
Sum of electronic and zero-point Energies -746.166413 Eh
Sum of electronic and thermal Energies -746.147371 Eh
Sum of electronic and thermal Enthalpies -746.146427 Eh
Sum of electronic and thermal Free Energies -746.215503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9520 -3.4470 1.2085 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0495 -96.6963 -108.6339 -13.5137 2.9268 -2.7092

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