GENERAL INFO

Title: 000019254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12986
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: -878.382983173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6034 0.3006 0.0393 1.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5942 -112.9927 -121.9903 6.6495 2.1921 2.6537

JOB |

Energies

Energy Value Units
SCF Done: -878.382970173 Eh
Zero-point correction 0.303523 Eh
Thermal correction to Energy 0.320731 Eh
Thermal correction to Enthalpy 0.321676 Eh
Thermal correction to Gibbs Free Energy 0.257275 Eh
Sum of electronic and zero-point Energies -878.079447 Eh
Sum of electronic and thermal Energies -878.062239 Eh
Sum of electronic and thermal Enthalpies -878.061295 Eh
Sum of electronic and thermal Free Energies -878.125695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 0.3381 0.0214 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2956 -112.9713 -122.3330 6.7848 1.7481 1.9206

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