GENERAL INFO

Title: 000231369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140141
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: -612.714343770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8202 1.4642 4.0361 4.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5382 -77.5382 -85.9993 0.4005 -10.4087 -2.3697

JOB |

Energies

Energy Value Units
SCF Done: -612.714329722 Eh
Zero-point correction 0.252623 Eh
Thermal correction to Energy 0.267185 Eh
Thermal correction to Enthalpy 0.268129 Eh
Thermal correction to Gibbs Free Energy 0.210982 Eh
Sum of electronic and zero-point Energies -612.461706 Eh
Sum of electronic and thermal Energies -612.447145 Eh
Sum of electronic and thermal Enthalpies -612.446201 Eh
Sum of electronic and thermal Free Energies -612.503348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 1.8924 3.9258 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4778 -78.3010 -83.6723 -0.4950 -10.6874 -2.5396

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