GENERAL INFO

Title: 000048457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30323
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: -764.228900517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 0.9659 -1.3694 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2964 -104.2889 -101.5898 -0.2377 3.8990 -2.5655

JOB |

Energies

Energy Value Units
SCF Done: -764.228895904 Eh
Zero-point correction 0.282056 Eh
Thermal correction to Energy 0.299767 Eh
Thermal correction to Enthalpy 0.300711 Eh
Thermal correction to Gibbs Free Energy 0.236757 Eh
Sum of electronic and zero-point Energies -763.946840 Eh
Sum of electronic and thermal Energies -763.929129 Eh
Sum of electronic and thermal Enthalpies -763.928185 Eh
Sum of electronic and thermal Free Energies -763.992139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1010 0.8608 -1.4830 2.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6130 -104.8711 -101.1098 -0.0467 3.6616 -2.2944

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