GENERAL INFO

Title: 000004819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2
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: -687.824771033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8869 3.7207 6.3922 7.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9503 -89.0499 -90.6635 -5.9300 -1.4627 -2.1764

JOB |

Energies

Energy Value Units
SCF Done: -687.824748815 Eh
Zero-point correction 0.256980 Eh
Thermal correction to Energy 0.272030 Eh
Thermal correction to Enthalpy 0.272974 Eh
Thermal correction to Gibbs Free Energy 0.213185 Eh
Sum of electronic and zero-point Energies -687.567769 Eh
Sum of electronic and thermal Energies -687.552719 Eh
Sum of electronic and thermal Enthalpies -687.551774 Eh
Sum of electronic and thermal Free Energies -687.611564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9556 -1.6108 -7.1906 7.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7378 -87.5843 -91.9944 4.7968 3.9536 -1.0396

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