GENERAL INFO

Title: 000298400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O2
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: -900.095154172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8998 2.1755 -1.7926 3.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6661 -115.1452 -123.3490 0.1616 6.7063 -4.9091

JOB |

Energies

Energy Value Units
SCF Done: -900.095161293 Eh
Zero-point correction 0.382124 Eh
Thermal correction to Energy 0.404970 Eh
Thermal correction to Enthalpy 0.405914 Eh
Thermal correction to Gibbs Free Energy 0.327679 Eh
Sum of electronic and zero-point Energies -899.713037 Eh
Sum of electronic and thermal Energies -899.690191 Eh
Sum of electronic and thermal Enthalpies -899.689247 Eh
Sum of electronic and thermal Free Energies -899.767483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1327 1.5255 2.1628 3.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6629 -117.0206 -121.2644 -2.1571 6.8125 5.2224

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