GENERAL INFO

Title: 000220155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5
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: -898.451770963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0182 3.7010 0.8239 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9040 -111.0451 -109.9768 6.4130 3.9934 -6.3247

JOB |

Energies

Energy Value Units
SCF Done: -898.451761251 Eh
Zero-point correction 0.299547 Eh
Thermal correction to Energy 0.320609 Eh
Thermal correction to Enthalpy 0.321553 Eh
Thermal correction to Gibbs Free Energy 0.246114 Eh
Sum of electronic and zero-point Energies -898.152214 Eh
Sum of electronic and thermal Energies -898.131152 Eh
Sum of electronic and thermal Enthalpies -898.130208 Eh
Sum of electronic and thermal Free Energies -898.205647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7750 3.8853 1.0842 5.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9661 -111.0179 -110.2660 5.5734 2.6784 -6.5332

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