GENERAL INFO

Title: 000263792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O
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: -670.331795924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2325 -4.9524 0.2287 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6662 -98.2751 -95.7221 -7.7787 -1.6534 1.2247

JOB |

Energies

Energy Value Units
SCF Done: -670.331812274 Eh
Zero-point correction 0.308175 Eh
Thermal correction to Energy 0.327302 Eh
Thermal correction to Enthalpy 0.328246 Eh
Thermal correction to Gibbs Free Energy 0.259889 Eh
Sum of electronic and zero-point Energies -670.023638 Eh
Sum of electronic and thermal Energies -670.004510 Eh
Sum of electronic and thermal Enthalpies -670.003566 Eh
Sum of electronic and thermal Free Energies -670.071923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1214 5.0060 0.0466 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8104 -98.0944 -95.7211 8.4818 0.1373 -0.0256

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