GENERAL INFO

Title: 000212403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31N3O2
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: -903.687984543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4337 1.0533 0.8284 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9316 -119.6106 -126.8454 14.4791 0.4357 0.6306

JOB |

Energies

Energy Value Units
SCF Done: -903.687990636 Eh
Zero-point correction 0.452489 Eh
Thermal correction to Energy 0.476590 Eh
Thermal correction to Enthalpy 0.477535 Eh
Thermal correction to Gibbs Free Energy 0.394738 Eh
Sum of electronic and zero-point Energies -903.235502 Eh
Sum of electronic and thermal Energies -903.211400 Eh
Sum of electronic and thermal Enthalpies -903.210456 Eh
Sum of electronic and thermal Free Energies -903.293252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 -1.1245 -0.7445 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2988 -119.8345 -126.9531 -14.8169 0.5329 -0.0381

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