GENERAL INFO

Title: 000002097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.847295436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 0.9452 1.2277 3.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4087 -93.7525 -95.6973 -2.1131 -3.3687 -1.8100

JOB |

Energies

Energy Value Units
SCF Done: -709.847255137 Eh
Zero-point correction 0.271551 Eh
Thermal correction to Energy 0.288661 Eh
Thermal correction to Enthalpy 0.289606 Eh
Thermal correction to Gibbs Free Energy 0.224244 Eh
Sum of electronic and zero-point Energies -709.575704 Eh
Sum of electronic and thermal Energies -709.558594 Eh
Sum of electronic and thermal Enthalpies -709.557649 Eh
Sum of electronic and thermal Free Energies -709.623012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 -0.4669 1.4453 3.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4877 -92.8186 -96.4474 -0.7865 3.9452 0.7315

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