GENERAL INFO

Title: 000004811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2
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: -897.729561895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 0.7723 -1.1537 1.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3826 -114.1779 -122.2568 1.6228 -2.5010 4.1446

JOB |

Energies

Energy Value Units
SCF Done: -897.729458084 Eh
Zero-point correction 0.339458 Eh
Thermal correction to Energy 0.359141 Eh
Thermal correction to Enthalpy 0.360085 Eh
Thermal correction to Gibbs Free Energy 0.290700 Eh
Sum of electronic and zero-point Energies -897.390000 Eh
Sum of electronic and thermal Energies -897.370317 Eh
Sum of electronic and thermal Enthalpies -897.369373 Eh
Sum of electronic and thermal Free Energies -897.438758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7851 0.5901 1.2660 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4571 -113.0682 -123.1136 -2.6459 -1.3952 -2.9497

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