GENERAL INFO

Title: 000260792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3
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: -764.237177003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2240 -0.0495 -0.1388 1.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0031 -106.2003 -104.8456 0.9067 3.2134 0.3703

JOB |

Energies

Energy Value Units
SCF Done: -764.237154200 Eh
Zero-point correction 0.283426 Eh
Thermal correction to Energy 0.299952 Eh
Thermal correction to Enthalpy 0.300896 Eh
Thermal correction to Gibbs Free Energy 0.236573 Eh
Sum of electronic and zero-point Energies -763.953728 Eh
Sum of electronic and thermal Energies -763.937203 Eh
Sum of electronic and thermal Enthalpies -763.936258 Eh
Sum of electronic and thermal Free Energies -764.000581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2173 -0.1963 0.0019 1.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2499 -105.0204 -106.2930 -3.1267 -0.0413 -0.0229

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