GENERAL INFO

Title: 000056266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -823.207326229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -0.9645 3.6378 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6486 -100.3403 -103.9974 9.3867 -5.2556 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -823.207300400 Eh
Zero-point correction 0.295769 Eh
Thermal correction to Energy 0.315358 Eh
Thermal correction to Enthalpy 0.316302 Eh
Thermal correction to Gibbs Free Energy 0.246717 Eh
Sum of electronic and zero-point Energies -822.911531 Eh
Sum of electronic and thermal Energies -822.891943 Eh
Sum of electronic and thermal Enthalpies -822.890999 Eh
Sum of electronic and thermal Free Energies -822.960583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2456 1.7300 3.3614 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4040 -102.7659 -102.5999 9.2445 3.3651 -3.7740

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