GENERAL INFO

Title: 000240107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.081964281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6083 -3.7575 -0.1930 5.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6709 -95.6157 -88.6867 -0.2826 0.4075 -0.7402

JOB |

Energies

Energy Value Units
SCF Done: -689.081953410 Eh
Zero-point correction 0.282910 Eh
Thermal correction to Energy 0.297329 Eh
Thermal correction to Enthalpy 0.298274 Eh
Thermal correction to Gibbs Free Energy 0.241108 Eh
Sum of electronic and zero-point Energies -688.799044 Eh
Sum of electronic and thermal Energies -688.784624 Eh
Sum of electronic and thermal Enthalpies -688.783680 Eh
Sum of electronic and thermal Free Energies -688.840845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5221 -3.8212 -0.4099 5.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0866 -95.9068 -88.8176 0.3112 0.2870 -1.2611

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