GENERAL INFO

Title: 000056428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4
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: -899.275643972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8016 4.4175 -2.7637 6.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5217 -111.9303 -111.9153 10.2418 -6.9757 -0.3779

JOB |

Energies

Energy Value Units
SCF Done: -899.275617687 Eh
Zero-point correction 0.304533 Eh
Thermal correction to Energy 0.325982 Eh
Thermal correction to Enthalpy 0.326926 Eh
Thermal correction to Gibbs Free Energy 0.251527 Eh
Sum of electronic and zero-point Energies -898.971085 Eh
Sum of electronic and thermal Energies -898.949636 Eh
Sum of electronic and thermal Enthalpies -898.948692 Eh
Sum of electronic and thermal Free Energies -899.024091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6114 -4.9826 1.9327 6.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8731 -110.3626 -112.3837 -11.9779 4.5050 -0.2454

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