GENERAL INFO

Title: 000264834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O2
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: -823.857470906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4583 -4.5427 -1.7445 6.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1339 -112.4754 -106.6523 8.8391 6.0454 -7.5465

JOB |

Energies

Energy Value Units
SCF Done: -823.857450719 Eh
Zero-point correction 0.373117 Eh
Thermal correction to Energy 0.392701 Eh
Thermal correction to Enthalpy 0.393645 Eh
Thermal correction to Gibbs Free Energy 0.326314 Eh
Sum of electronic and zero-point Energies -823.484333 Eh
Sum of electronic and thermal Energies -823.464750 Eh
Sum of electronic and thermal Enthalpies -823.463805 Eh
Sum of electronic and thermal Free Energies -823.531137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8654 4.1245 1.6973 6.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7601 -110.8043 -106.4567 -8.2984 -6.4437 -6.7597

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