GENERAL INFO

Title: 000208569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -898.675611422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6413 -2.9683 1.7080 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8680 -119.3377 -129.0611 8.5808 -0.1818 1.0926

JOB |

Energies

Energy Value Units
SCF Done: -898.675612541 Eh
Zero-point correction 0.346965 Eh
Thermal correction to Energy 0.367596 Eh
Thermal correction to Enthalpy 0.368540 Eh
Thermal correction to Gibbs Free Energy 0.293574 Eh
Sum of electronic and zero-point Energies -898.328648 Eh
Sum of electronic and thermal Energies -898.308017 Eh
Sum of electronic and thermal Enthalpies -898.307073 Eh
Sum of electronic and thermal Free Energies -898.382038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6250 -2.8976 1.8487 4.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5560 -119.3433 -129.2208 7.9024 0.2472 0.9238

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