GENERAL INFO

Title: 000126559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -765.107645770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0710 -1.4259 -0.9134 1.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8358 -97.1834 -101.4609 -19.8233 -5.3748 1.7562

JOB |

Energies

Energy Value Units
SCF Done: -765.107659668 Eh
Zero-point correction 0.286232 Eh
Thermal correction to Energy 0.305283 Eh
Thermal correction to Enthalpy 0.306227 Eh
Thermal correction to Gibbs Free Energy 0.237608 Eh
Sum of electronic and zero-point Energies -764.821428 Eh
Sum of electronic and thermal Energies -764.802377 Eh
Sum of electronic and thermal Enthalpies -764.801433 Eh
Sum of electronic and thermal Free Energies -764.870052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -1.4206 0.8914 1.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5923 -105.2265 -101.5630 17.3112 -5.3814 -0.5258

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