GENERAL INFO

Title: 000217395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.090956694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7955 0.1862 -4.4482 5.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2250 -108.7197 -104.3953 -12.6818 12.7586 -3.5746

JOB |

Energies

Energy Value Units
SCF Done: -765.090980204 Eh
Zero-point correction 0.288356 Eh
Thermal correction to Energy 0.306386 Eh
Thermal correction to Enthalpy 0.307330 Eh
Thermal correction to Gibbs Free Energy 0.240246 Eh
Sum of electronic and zero-point Energies -764.802624 Eh
Sum of electronic and thermal Energies -764.784595 Eh
Sum of electronic and thermal Enthalpies -764.783650 Eh
Sum of electronic and thermal Free Energies -764.850734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1327 -0.2636 4.1325 5.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9547 -112.6300 -100.7775 10.2167 15.1876 0.5584

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