GENERAL INFO

Title: 000003811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1709
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: -974.044429654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9792 4.4410 -1.8478 5.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7687 -132.3935 -122.6901 23.1805 15.0505 -4.5962

JOB |

Energies

Energy Value Units
SCF Done: -974.044418260 Eh
Zero-point correction 0.365741 Eh
Thermal correction to Energy 0.388977 Eh
Thermal correction to Enthalpy 0.389921 Eh
Thermal correction to Gibbs Free Energy 0.308065 Eh
Sum of electronic and zero-point Energies -973.678677 Eh
Sum of electronic and thermal Energies -973.655441 Eh
Sum of electronic and thermal Enthalpies -973.654497 Eh
Sum of electronic and thermal Free Energies -973.736353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0769 -4.4192 1.7915 5.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6618 -133.5784 -123.1540 -22.4854 -14.7505 -5.3824

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