GENERAL INFO

Title: 000297273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189082
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: -916.422157737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 -1.2284 1.0371 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5193 -118.9506 -113.3575 -15.0044 8.0867 0.8307

JOB |

Energies

Energy Value Units
SCF Done: -916.422174182 Eh
Zero-point correction 0.306370 Eh
Thermal correction to Energy 0.325877 Eh
Thermal correction to Enthalpy 0.326822 Eh
Thermal correction to Gibbs Free Energy 0.255775 Eh
Sum of electronic and zero-point Energies -916.115804 Eh
Sum of electronic and thermal Energies -916.096297 Eh
Sum of electronic and thermal Enthalpies -916.095353 Eh
Sum of electronic and thermal Free Energies -916.166399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4898 -0.8992 -1.2894 1.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1817 -113.4428 -121.4983 -5.3477 -9.7342 -1.0260

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