GENERAL INFO

Title: 000211223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126447
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: -689.053129521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3068 -1.7599 -5.5003 5.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8296 -89.6443 -93.4040 6.7293 18.7138 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -689.053114517 Eh
Zero-point correction 0.278956 Eh
Thermal correction to Energy 0.294160 Eh
Thermal correction to Enthalpy 0.295104 Eh
Thermal correction to Gibbs Free Energy 0.238272 Eh
Sum of electronic and zero-point Energies -688.774158 Eh
Sum of electronic and thermal Energies -688.758954 Eh
Sum of electronic and thermal Enthalpies -688.758010 Eh
Sum of electronic and thermal Free Energies -688.814842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0752 -1.5012 -5.6258 5.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4466 -89.7560 -95.4862 5.9047 19.3013 -1.1072

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