GENERAL INFO

Title: 000119267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -877.198596908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1073 0.2965 -0.7967 1.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6191 -117.7787 -116.2640 3.0181 1.4087 -5.5384

JOB |

Energies

Energy Value Units
SCF Done: -877.198600087 Eh
Zero-point correction 0.278533 Eh
Thermal correction to Energy 0.296688 Eh
Thermal correction to Enthalpy 0.297632 Eh
Thermal correction to Gibbs Free Energy 0.230929 Eh
Sum of electronic and zero-point Energies -876.920067 Eh
Sum of electronic and thermal Energies -876.901912 Eh
Sum of electronic and thermal Enthalpies -876.900968 Eh
Sum of electronic and thermal Free Energies -876.967671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0990 -0.3616 -0.7809 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0509 -117.4404 -115.9751 4.3344 -1.9569 5.3227

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