GENERAL INFO

Title: 000031516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20187
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: -899.404038765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 1.5192 -1.8014 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8965 -102.5020 -114.7362 -3.6496 3.9287 -5.0423

JOB |

Energies

Energy Value Units
SCF Done: -899.404064090 Eh
Zero-point correction 0.307580 Eh
Thermal correction to Energy 0.327455 Eh
Thermal correction to Enthalpy 0.328399 Eh
Thermal correction to Gibbs Free Energy 0.259737 Eh
Sum of electronic and zero-point Energies -899.096485 Eh
Sum of electronic and thermal Energies -899.076609 Eh
Sum of electronic and thermal Enthalpies -899.075665 Eh
Sum of electronic and thermal Free Energies -899.144327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4141 -1.4888 1.7524 2.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3565 -102.9873 -114.9430 3.4382 -3.6334 -4.5469

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