GENERAL INFO

Title: 000022519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 1
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: -613.057121256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7789 -5.4663 -0.0004 12.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6167 -63.5000 -80.0900 -6.9231 -0.0098 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -613.057119823 Eh
Zero-point correction 0.265341 Eh
Thermal correction to Energy 0.279248 Eh
Thermal correction to Enthalpy 0.280193 Eh
Thermal correction to Gibbs Free Energy 0.225000 Eh
Sum of electronic and zero-point Energies -612.791779 Eh
Sum of electronic and thermal Energies -612.777871 Eh
Sum of electronic and thermal Enthalpies -612.776927 Eh
Sum of electronic and thermal Free Energies -612.832119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4169 -5.1390 0.0100 11.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0907 -64.3460 -80.0902 -8.0029 0.0489 -0.0031

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