GENERAL INFO

Title: 000227087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.326886858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0001 0.3229 0.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1767 -116.2416 -114.1993 -9.3797 -0.0023 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -953.326840708 Eh
Zero-point correction 0.298964 Eh
Thermal correction to Energy 0.318657 Eh
Thermal correction to Enthalpy 0.319602 Eh
Thermal correction to Gibbs Free Energy 0.250610 Eh
Sum of electronic and zero-point Energies -953.027877 Eh
Sum of electronic and thermal Energies -953.008183 Eh
Sum of electronic and thermal Enthalpies -953.007239 Eh
Sum of electronic and thermal Free Energies -953.076230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0000 0.3229 0.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0909 -114.3252 -114.2276 -10.9922 0.0026 0.0032

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