GENERAL INFO

Title: 000231377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140135
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: -764.233056396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 0.9118 -1.4605 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4711 -105.2279 -95.1767 1.1202 5.3002 -0.7240

JOB |

Energies

Energy Value Units
SCF Done: -764.233034172 Eh
Zero-point correction 0.282246 Eh
Thermal correction to Energy 0.299802 Eh
Thermal correction to Enthalpy 0.300746 Eh
Thermal correction to Gibbs Free Energy 0.237138 Eh
Sum of electronic and zero-point Energies -763.950788 Eh
Sum of electronic and thermal Energies -763.933232 Eh
Sum of electronic and thermal Enthalpies -763.932288 Eh
Sum of electronic and thermal Free Energies -763.995896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 -0.7702 -1.5316 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0795 -105.3714 -95.5318 1.5919 -5.2369 -0.2132

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