GENERAL INFO

Title: 000027056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18793
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: -899.373691238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6796 -3.0834 0.8824 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9302 -96.7437 -122.6373 3.3423 8.2126 -3.0992

JOB |

Energies

Energy Value Units
SCF Done: -899.373670886 Eh
Zero-point correction 0.308155 Eh
Thermal correction to Energy 0.328877 Eh
Thermal correction to Enthalpy 0.329821 Eh
Thermal correction to Gibbs Free Energy 0.254920 Eh
Sum of electronic and zero-point Energies -899.065516 Eh
Sum of electronic and thermal Energies -899.044794 Eh
Sum of electronic and thermal Enthalpies -899.043849 Eh
Sum of electronic and thermal Free Energies -899.118751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0150 -2.8811 1.1884 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1188 -98.2486 -121.3624 3.7766 7.6847 -6.5587

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