GENERAL INFO

Title: 000268126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164655
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: -612.702306283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 2.4600 -2.2237 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0094 -86.2570 -83.4649 -0.9700 9.4617 6.1116

JOB |

Energies

Energy Value Units
SCF Done: -612.702270565 Eh
Zero-point correction 0.252094 Eh
Thermal correction to Energy 0.267109 Eh
Thermal correction to Enthalpy 0.268054 Eh
Thermal correction to Gibbs Free Energy 0.209111 Eh
Sum of electronic and zero-point Energies -612.450176 Eh
Sum of electronic and thermal Energies -612.435161 Eh
Sum of electronic and thermal Enthalpies -612.434217 Eh
Sum of electronic and thermal Free Energies -612.493160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3503 3.4009 -0.6112 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5906 -92.1765 -79.3971 5.1395 5.2529 2.9446

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