GENERAL INFO

Title: 000080189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.752372256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6045 0.2981 -1.1901 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0924 -96.8407 -90.0661 5.9154 -6.2521 4.9062

JOB |

Energies

Energy Value Units
SCF Done: -688.752316343 Eh
Zero-point correction 0.264024 Eh
Thermal correction to Energy 0.278704 Eh
Thermal correction to Enthalpy 0.279648 Eh
Thermal correction to Gibbs Free Energy 0.221571 Eh
Sum of electronic and zero-point Energies -688.488293 Eh
Sum of electronic and thermal Energies -688.473613 Eh
Sum of electronic and thermal Enthalpies -688.472668 Eh
Sum of electronic and thermal Free Energies -688.530745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5191 1.3924 -0.0423 2.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2744 -95.5534 -92.9161 8.6376 3.5569 -6.5298

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