GENERAL INFO

Title: 000123513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1
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: -612.676907341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -2.0273 0.3025 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7904 -83.8072 -86.1148 -4.8571 -0.1124 2.7785

JOB |

Energies

Energy Value Units
SCF Done: -612.676894191 Eh
Zero-point correction 0.251585 Eh
Thermal correction to Energy 0.266528 Eh
Thermal correction to Enthalpy 0.267472 Eh
Thermal correction to Gibbs Free Energy 0.209810 Eh
Sum of electronic and zero-point Energies -612.425309 Eh
Sum of electronic and thermal Energies -612.410366 Eh
Sum of electronic and thermal Enthalpies -612.409422 Eh
Sum of electronic and thermal Free Energies -612.467084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6224 2.0935 0.4552 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6812 -84.2860 -86.4454 -5.1050 -0.1252 -2.8996

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