GENERAL INFO

Title: 000056196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3
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: -764.117215866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -3.5518 -0.0108 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0800 -112.2083 -82.8458 -0.0361 10.4719 -0.0941

JOB |

Energies

Energy Value Units
SCF Done: -764.117207263 Eh
Zero-point correction 0.280218 Eh
Thermal correction to Energy 0.298142 Eh
Thermal correction to Enthalpy 0.299086 Eh
Thermal correction to Gibbs Free Energy 0.230984 Eh
Sum of electronic and zero-point Energies -763.836989 Eh
Sum of electronic and thermal Energies -763.819065 Eh
Sum of electronic and thermal Enthalpies -763.818121 Eh
Sum of electronic and thermal Free Energies -763.886224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.5518 0.0008 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2762 -111.9974 -82.6496 0.0043 10.3644 0.0075

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