GENERAL INFO

Title: 000076053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.295953355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 3.5363 -3.8218 5.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9101 -108.3329 -107.6566 -18.0313 7.3726 -1.0369

JOB |

Energies

Energy Value Units
SCF Done: -840.295885118 Eh
Zero-point correction 0.292996 Eh
Thermal correction to Energy 0.312302 Eh
Thermal correction to Enthalpy 0.313246 Eh
Thermal correction to Gibbs Free Energy 0.241406 Eh
Sum of electronic and zero-point Energies -840.002889 Eh
Sum of electronic and thermal Energies -839.983583 Eh
Sum of electronic and thermal Enthalpies -839.982639 Eh
Sum of electronic and thermal Free Energies -840.054479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2248 -5.1854 0.5057 5.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3796 -106.7467 -109.2541 18.9392 5.9619 -0.8811

Report data Creative Commons License
This HTML file Creative Commons License