GENERAL INFO

Title: 000217732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.928737505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3595 -2.7481 -0.3651 6.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8581 -92.0854 -101.9294 4.0480 1.1806 1.4266

JOB |

Energies

Energy Value Units
SCF Done: -763.928717425 Eh
Zero-point correction 0.268800 Eh
Thermal correction to Energy 0.285013 Eh
Thermal correction to Enthalpy 0.285958 Eh
Thermal correction to Gibbs Free Energy 0.223475 Eh
Sum of electronic and zero-point Energies -763.659917 Eh
Sum of electronic and thermal Energies -763.643704 Eh
Sum of electronic and thermal Enthalpies -763.642760 Eh
Sum of electronic and thermal Free Energies -763.705243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4115 -2.6696 -0.0261 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8577 -92.2876 -102.1055 4.1782 0.5902 0.0657

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