GENERAL INFO

Title: 000194988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 5
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: -1083.96106998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 1.9495 0.2374 3.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4007 -133.0542 -129.7547 -0.1836 18.2447 12.6017

JOB |

Energies

Energy Value Units
SCF Done: -1083.96112049 Eh
Zero-point correction 0.324043 Eh
Thermal correction to Energy 0.347357 Eh
Thermal correction to Enthalpy 0.348302 Eh
Thermal correction to Gibbs Free Energy 0.267056 Eh
Sum of electronic and zero-point Energies -1083.637077 Eh
Sum of electronic and thermal Energies -1083.613763 Eh
Sum of electronic and thermal Enthalpies -1083.612819 Eh
Sum of electronic and thermal Free Energies -1083.694064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2529 1.6587 -1.0628 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1408 -145.2458 -121.2441 9.5282 15.6696 -4.4637

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