GENERAL INFO

Title: 000039804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26023
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: -899.289091381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2731 -0.0216 0.6679 1.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4965 -101.0346 -112.3316 3.7162 -1.7645 -10.0191

JOB |

Energies

Energy Value Units
SCF Done: -899.289128081 Eh
Zero-point correction 0.308246 Eh
Thermal correction to Energy 0.328093 Eh
Thermal correction to Enthalpy 0.329037 Eh
Thermal correction to Gibbs Free Energy 0.260229 Eh
Sum of electronic and zero-point Energies -898.980882 Eh
Sum of electronic and thermal Energies -898.961035 Eh
Sum of electronic and thermal Enthalpies -898.960091 Eh
Sum of electronic and thermal Free Energies -899.028899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2758 -0.0200 0.6623 1.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9563 -100.6062 -113.2750 3.9811 2.0417 9.3731

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