GENERAL INFO

Title: 000187668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -1007.54751409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2834 -1.4216 0.6150 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4456 -114.6410 -131.3347 0.0017 -0.4149 -11.5734

JOB |

Energies

Energy Value Units
SCF Done: -1007.54739418 Eh
Zero-point correction 0.298840 Eh
Thermal correction to Energy 0.317710 Eh
Thermal correction to Enthalpy 0.318654 Eh
Thermal correction to Gibbs Free Energy 0.248102 Eh
Sum of electronic and zero-point Energies -1007.248555 Eh
Sum of electronic and thermal Energies -1007.229684 Eh
Sum of electronic and thermal Enthalpies -1007.228740 Eh
Sum of electronic and thermal Free Energies -1007.299292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5378 -0.4233 -0.6962 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1968 -111.5104 -134.9246 -3.3648 6.8120 -4.0805

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