GENERAL INFO

Title: 000293509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190515
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: -688.822022341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1747 3.1009 -0.3184 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0373 -83.9992 -97.5031 -16.4350 -0.8844 0.4823

JOB |

Energies

Energy Value Units
SCF Done: -688.822013606 Eh
Zero-point correction 0.268498 Eh
Thermal correction to Energy 0.282091 Eh
Thermal correction to Enthalpy 0.283035 Eh
Thermal correction to Gibbs Free Energy 0.228183 Eh
Sum of electronic and zero-point Energies -688.553515 Eh
Sum of electronic and thermal Energies -688.539923 Eh
Sum of electronic and thermal Enthalpies -688.538979 Eh
Sum of electronic and thermal Free Energies -688.593831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1177 -3.1795 -0.2853 5.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6752 -84.5410 -97.5184 -16.6892 0.8468 -0.3126

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