GENERAL INFO

Title: 000050863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32658
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: -613.820782755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1187 -2.3326 -0.4392 2.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2656 -82.1358 -84.0557 -8.6465 1.3396 2.7354

JOB |

Energies

Energy Value Units
SCF Done: -613.820850789 Eh
Zero-point correction 0.274482 Eh
Thermal correction to Energy 0.289801 Eh
Thermal correction to Enthalpy 0.290746 Eh
Thermal correction to Gibbs Free Energy 0.230189 Eh
Sum of electronic and zero-point Energies -613.546369 Eh
Sum of electronic and thermal Energies -613.531049 Eh
Sum of electronic and thermal Enthalpies -613.530105 Eh
Sum of electronic and thermal Free Energies -613.590662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9277 -2.4007 0.5097 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1198 -80.7818 -83.8083 8.8308 1.4542 -2.5444

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