GENERAL INFO

Title: 000078171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53354
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: -878.337375063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6346 -1.4507 -0.5716 3.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2244 -115.3972 -112.3403 -5.9953 1.5448 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -878.337300952 Eh
Zero-point correction 0.301120 Eh
Thermal correction to Energy 0.319367 Eh
Thermal correction to Enthalpy 0.320311 Eh
Thermal correction to Gibbs Free Energy 0.252454 Eh
Sum of electronic and zero-point Energies -878.036181 Eh
Sum of electronic and thermal Energies -878.017934 Eh
Sum of electronic and thermal Enthalpies -878.016989 Eh
Sum of electronic and thermal Free Energies -878.084847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 -1.4686 -0.0989 3.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3596 -115.0847 -113.4334 3.5622 2.5241 -1.7851

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