GENERAL INFO

Title: 000052077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -878.353425130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6741 9.0291 -0.2310 9.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9963 -124.7923 -114.2408 15.8465 -3.7353 1.8763

JOB |

Energies

Energy Value Units
SCF Done: -878.353426400 Eh
Zero-point correction 0.298192 Eh
Thermal correction to Energy 0.318512 Eh
Thermal correction to Enthalpy 0.319456 Eh
Thermal correction to Gibbs Free Energy 0.247132 Eh
Sum of electronic and zero-point Energies -878.055234 Eh
Sum of electronic and thermal Energies -878.034914 Eh
Sum of electronic and thermal Enthalpies -878.033970 Eh
Sum of electronic and thermal Free Energies -878.106294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9291 -8.9140 -0.8334 9.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0973 -122.9399 -114.5073 15.8817 2.3221 -1.2979

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