GENERAL INFO

Title: 000178107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104795
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: -878.356714167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6161 1.8655 1.3182 4.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8716 -124.1907 -112.6839 -15.5488 2.6699 -4.5871

JOB |

Energies

Energy Value Units
SCF Done: -878.356707995 Eh
Zero-point correction 0.300412 Eh
Thermal correction to Energy 0.318746 Eh
Thermal correction to Enthalpy 0.319690 Eh
Thermal correction to Gibbs Free Energy 0.254924 Eh
Sum of electronic and zero-point Energies -878.056296 Eh
Sum of electronic and thermal Energies -878.037962 Eh
Sum of electronic and thermal Enthalpies -878.037018 Eh
Sum of electronic and thermal Free Energies -878.101784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6363 1.8288 -1.3143 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9361 -124.7324 -112.6310 15.1341 2.7769 4.2896

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