GENERAL INFO

Title: 000230368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3
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: -878.370287706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7304 4.1594 1.2454 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5247 -103.0960 -114.5092 14.1727 7.7661 -2.8383

JOB |

Energies

Energy Value Units
SCF Done: -878.370312932 Eh
Zero-point correction 0.298498 Eh
Thermal correction to Energy 0.318767 Eh
Thermal correction to Enthalpy 0.319711 Eh
Thermal correction to Gibbs Free Energy 0.246578 Eh
Sum of electronic and zero-point Energies -878.071815 Eh
Sum of electronic and thermal Energies -878.051546 Eh
Sum of electronic and thermal Enthalpies -878.050602 Eh
Sum of electronic and thermal Free Energies -878.123735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7016 -4.0857 1.5600 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8064 -101.6268 -115.2680 14.2096 -8.7981 1.8191

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