GENERAL INFO

Title: 000200190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 3
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: -878.244762222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9065 0.8705 -0.4964 5.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9747 -117.6423 -112.7226 -10.0475 -0.8987 -2.0348

JOB |

Energies

Energy Value Units
SCF Done: -878.244767310 Eh
Zero-point correction 0.300725 Eh
Thermal correction to Energy 0.318486 Eh
Thermal correction to Enthalpy 0.319430 Eh
Thermal correction to Gibbs Free Energy 0.251119 Eh
Sum of electronic and zero-point Energies -877.944042 Eh
Sum of electronic and thermal Energies -877.926281 Eh
Sum of electronic and thermal Enthalpies -877.925337 Eh
Sum of electronic and thermal Free Energies -877.993648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9230 -0.8010 -0.4466 5.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1850 -118.0385 -112.5199 -10.1137 -0.1137 1.5977

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