GENERAL INFO

Title: 000205671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124607
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: -878.375066451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5287 -0.7417 -0.2218 2.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5596 -124.2993 -111.0211 -8.6554 2.3071 0.2118

JOB |

Energies

Energy Value Units
SCF Done: -878.375058868 Eh
Zero-point correction 0.301938 Eh
Thermal correction to Energy 0.320451 Eh
Thermal correction to Enthalpy 0.321395 Eh
Thermal correction to Gibbs Free Energy 0.251917 Eh
Sum of electronic and zero-point Energies -878.073121 Eh
Sum of electronic and thermal Energies -878.054608 Eh
Sum of electronic and thermal Enthalpies -878.053664 Eh
Sum of electronic and thermal Free Energies -878.123142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4831 0.7522 -0.5122 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1939 -121.6832 -112.8458 -10.1781 1.9603 4.6161

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