GENERAL INFO

Title: 000040654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27894
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: -899.414128370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9756 -1.2945 0.8414 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6288 -117.6361 -119.4323 -6.1930 7.9800 14.1033

JOB |

Energies

Energy Value Units
SCF Done: -899.414120686 Eh
Zero-point correction 0.307642 Eh
Thermal correction to Energy 0.328654 Eh
Thermal correction to Enthalpy 0.329598 Eh
Thermal correction to Gibbs Free Energy 0.256558 Eh
Sum of electronic and zero-point Energies -899.106479 Eh
Sum of electronic and thermal Energies -899.085467 Eh
Sum of electronic and thermal Enthalpies -899.084523 Eh
Sum of electronic and thermal Free Energies -899.157562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9407 1.4712 0.5965 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2623 -121.8504 -114.8314 -6.6141 -6.4897 -13.5134

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