GENERAL INFO

Title: 000250267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.657482075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 -3.2250 -0.7967 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2421 -79.3034 -86.1812 0.3070 -3.6694 2.7129

JOB |

Energies

Energy Value Units
SCF Done: -612.657515512 Eh
Zero-point correction 0.250114 Eh
Thermal correction to Energy 0.265359 Eh
Thermal correction to Enthalpy 0.266303 Eh
Thermal correction to Gibbs Free Energy 0.206741 Eh
Sum of electronic and zero-point Energies -612.407401 Eh
Sum of electronic and thermal Energies -612.392157 Eh
Sum of electronic and thermal Enthalpies -612.391212 Eh
Sum of electronic and thermal Free Energies -612.450774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4767 -3.3173 -0.2644 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3594 -78.8397 -87.2495 1.1041 -2.9861 -0.6753

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