GENERAL INFO

Title: 000285571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N3O2
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: -746.695524111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2528 -0.5975 -3.4048 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2147 -101.2106 -102.6141 8.9818 4.7906 3.0101

JOB |

Energies

Energy Value Units
SCF Done: -746.695540675 Eh
Zero-point correction 0.337104 Eh
Thermal correction to Energy 0.357157 Eh
Thermal correction to Enthalpy 0.358101 Eh
Thermal correction to Gibbs Free Energy 0.287550 Eh
Sum of electronic and zero-point Energies -746.358437 Eh
Sum of electronic and thermal Energies -746.338383 Eh
Sum of electronic and thermal Enthalpies -746.337439 Eh
Sum of electronic and thermal Free Energies -746.407991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1977 -1.0044 3.3452 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3962 -103.4137 -102.3453 -6.0665 5.7142 -2.5626

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