GENERAL INFO

Title: 000278955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174690
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: -746.415092030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2460 4.7353 4.4104 6.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6692 -104.1284 -104.4045 14.1937 14.0249 -2.1354

JOB |

Energies

Energy Value Units
SCF Done: -746.415097466 Eh
Zero-point correction 0.321661 Eh
Thermal correction to Energy 0.340829 Eh
Thermal correction to Enthalpy 0.341773 Eh
Thermal correction to Gibbs Free Energy 0.272019 Eh
Sum of electronic and zero-point Energies -746.093437 Eh
Sum of electronic and thermal Energies -746.074269 Eh
Sum of electronic and thermal Enthalpies -746.073325 Eh
Sum of electronic and thermal Free Energies -746.143079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1714 -4.8487 4.2892 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2778 -102.2743 -103.8839 15.5030 -13.8832 1.0153

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