GENERAL INFO

Title: 000210176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.187218923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6539 -2.2899 -1.1214 10.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6808 -81.3969 -78.7603 6.6581 -12.0473 0.7794

JOB |

Energies

Energy Value Units
SCF Done: -688.187199880 Eh
Zero-point correction 0.270153 Eh
Thermal correction to Energy 0.284461 Eh
Thermal correction to Enthalpy 0.285405 Eh
Thermal correction to Gibbs Free Energy 0.228893 Eh
Sum of electronic and zero-point Energies -687.917047 Eh
Sum of electronic and thermal Energies -687.902739 Eh
Sum of electronic and thermal Enthalpies -687.901795 Eh
Sum of electronic and thermal Free Energies -687.958307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5189 -3.3456 0.0243 9.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3302 -78.7253 -83.3274 2.2456 -0.4446 0.4202

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