GENERAL INFO

Title: 000028894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -783.968727103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 0.0874 0.5006 1.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2437 -85.1014 -98.1823 5.4015 -16.5905 0.9038

JOB |

Energies

Energy Value Units
SCF Done: -783.968735874 Eh
Zero-point correction 0.269004 Eh
Thermal correction to Energy 0.286887 Eh
Thermal correction to Enthalpy 0.287831 Eh
Thermal correction to Gibbs Free Energy 0.222914 Eh
Sum of electronic and zero-point Energies -783.699732 Eh
Sum of electronic and thermal Energies -783.681849 Eh
Sum of electronic and thermal Enthalpies -783.680905 Eh
Sum of electronic and thermal Free Energies -783.745822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 0.0468 -0.4073 1.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5383 -85.9905 -99.3038 -7.3884 -13.8823 -3.5446

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