GENERAL INFO

Title: 000250612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.776222931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5828 -5.3255 -3.5419 6.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2684 -104.4319 -96.4764 -5.5375 -4.3715 -11.7342

JOB |

Energies

Energy Value Units
SCF Done: -688.776129083 Eh
Zero-point correction 0.264199 Eh
Thermal correction to Energy 0.278183 Eh
Thermal correction to Enthalpy 0.279127 Eh
Thermal correction to Gibbs Free Energy 0.221263 Eh
Sum of electronic and zero-point Energies -688.511930 Eh
Sum of electronic and thermal Energies -688.497946 Eh
Sum of electronic and thermal Enthalpies -688.497002 Eh
Sum of electronic and thermal Free Energies -688.554866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 -6.4090 -0.1063 6.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5760 -110.6055 -88.1917 -4.5938 -0.4408 -0.1171

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