GENERAL INFO

Title: 000299436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188055
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: -612.666305388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -2.3380 -3.9542 4.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6988 -89.2781 -83.1764 -1.6018 3.8382 -6.3685

JOB |

Energies

Energy Value Units
SCF Done: -612.666317099 Eh
Zero-point correction 0.250614 Eh
Thermal correction to Energy 0.265266 Eh
Thermal correction to Enthalpy 0.266210 Eh
Thermal correction to Gibbs Free Energy 0.208602 Eh
Sum of electronic and zero-point Energies -612.415703 Eh
Sum of electronic and thermal Energies -612.401051 Eh
Sum of electronic and thermal Enthalpies -612.400107 Eh
Sum of electronic and thermal Free Energies -612.457715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 4.4010 1.2966 4.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3234 -85.5417 -86.3927 1.9011 -2.5697 -7.2555

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