GENERAL INFO

Title: 000059652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.853445669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 1.1920 -0.3690 1.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5156 -88.1396 -83.6070 -2.6747 2.9664 -0.6881

JOB |

Energies

Energy Value Units
SCF Done: -613.853464032 Eh
Zero-point correction 0.280003 Eh
Thermal correction to Energy 0.292549 Eh
Thermal correction to Enthalpy 0.293493 Eh
Thermal correction to Gibbs Free Energy 0.240256 Eh
Sum of electronic and zero-point Energies -613.573461 Eh
Sum of electronic and thermal Energies -613.560915 Eh
Sum of electronic and thermal Enthalpies -613.559971 Eh
Sum of electronic and thermal Free Energies -613.613209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 1.1844 0.4249 1.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2714 -88.2584 -83.8288 2.6183 2.6271 0.4363

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