GENERAL INFO

Title: 000131215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -765.993831539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0782 -0.7554 -1.2299 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4335 -98.0057 -105.2339 8.0412 2.4473 4.9948

JOB |

Energies

Energy Value Units
SCF Done: -765.993830525 Eh
Zero-point correction 0.294105 Eh
Thermal correction to Energy 0.312374 Eh
Thermal correction to Enthalpy 0.313318 Eh
Thermal correction to Gibbs Free Energy 0.247635 Eh
Sum of electronic and zero-point Energies -765.699726 Eh
Sum of electronic and thermal Energies -765.681456 Eh
Sum of electronic and thermal Enthalpies -765.680512 Eh
Sum of electronic and thermal Free Energies -765.746196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0315 -1.3010 -0.7622 2.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4753 -96.4788 -107.8265 8.7627 -0.8845 0.8150

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