GENERAL INFO

Title: 000212849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.375278590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 4.2399 -0.1664 4.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2524 -121.9415 -104.3545 1.5272 -3.0787 1.9571

JOB |

Energies

Energy Value Units
SCF Done: -916.375276988 Eh
Zero-point correction 0.305979 Eh
Thermal correction to Energy 0.325799 Eh
Thermal correction to Enthalpy 0.326743 Eh
Thermal correction to Gibbs Free Energy 0.255629 Eh
Sum of electronic and zero-point Energies -916.069298 Eh
Sum of electronic and thermal Energies -916.049478 Eh
Sum of electronic and thermal Enthalpies -916.048534 Eh
Sum of electronic and thermal Free Energies -916.119648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 -4.2340 -0.0926 4.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0585 -122.1182 -103.3341 -1.4448 5.5840 0.3606

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