GENERAL INFO

Title: 000099727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -899.430432129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 0.0548 0.6702 1.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5562 -125.8214 -114.5870 0.7616 -10.1346 -2.5933

JOB |

Energies

Energy Value Units
SCF Done: -899.430433017 Eh
Zero-point correction 0.311272 Eh
Thermal correction to Energy 0.330464 Eh
Thermal correction to Enthalpy 0.331409 Eh
Thermal correction to Gibbs Free Energy 0.258973 Eh
Sum of electronic and zero-point Energies -899.119161 Eh
Sum of electronic and thermal Energies -899.099969 Eh
Sum of electronic and thermal Enthalpies -899.099024 Eh
Sum of electronic and thermal Free Energies -899.171460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1842 0.0441 -0.6680 1.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3780 -124.4464 -115.8402 -3.0789 9.6928 -4.6033

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