GENERAL INFO

Title: 000274709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169672
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: -878.355699089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3190 0.8593 0.2799 2.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9419 -121.9691 -118.0413 -1.8716 -0.2154 -1.1673

JOB |

Energies

Energy Value Units
SCF Done: -878.355736234 Eh
Zero-point correction 0.300835 Eh
Thermal correction to Energy 0.319263 Eh
Thermal correction to Enthalpy 0.320207 Eh
Thermal correction to Gibbs Free Energy 0.252649 Eh
Sum of electronic and zero-point Energies -878.054901 Eh
Sum of electronic and thermal Energies -878.036474 Eh
Sum of electronic and thermal Enthalpies -878.035529 Eh
Sum of electronic and thermal Free Energies -878.103088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -1.3743 -0.1257 2.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4686 -120.6730 -117.7033 4.7958 0.2770 -0.0300

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