GENERAL INFO

Title: 000104402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 3
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: -973.947784425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 -3.0421 -1.7189 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3965 -114.6793 -129.5184 32.7793 3.9326 -7.2882

JOB |

Energies

Energy Value Units
SCF Done: -973.947810993 Eh
Zero-point correction 0.361071 Eh
Thermal correction to Energy 0.385812 Eh
Thermal correction to Enthalpy 0.386756 Eh
Thermal correction to Gibbs Free Energy 0.303092 Eh
Sum of electronic and zero-point Energies -973.586740 Eh
Sum of electronic and thermal Energies -973.561999 Eh
Sum of electronic and thermal Enthalpies -973.561055 Eh
Sum of electronic and thermal Free Energies -973.644719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 2.9625 -1.7785 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3461 -107.5065 -130.1734 28.0118 -5.5128 7.1971

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