GENERAL INFO

Title: 000124689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -971.640860436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 1.0306 1.1224 1.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1243 -118.0435 -123.4241 0.2919 0.9117 -0.4054

JOB |

Energies

Energy Value Units
SCF Done: -971.640875705 Eh
Zero-point correction 0.318400 Eh
Thermal correction to Energy 0.339983 Eh
Thermal correction to Enthalpy 0.340927 Eh
Thermal correction to Gibbs Free Energy 0.266880 Eh
Sum of electronic and zero-point Energies -971.322476 Eh
Sum of electronic and thermal Energies -971.300892 Eh
Sum of electronic and thermal Enthalpies -971.299948 Eh
Sum of electronic and thermal Free Energies -971.373995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9638 1.0612 -1.0693 1.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1221 -118.1323 -123.1166 -0.2856 1.5716 0.4674

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