GENERAL INFO

Title: 000093929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64804
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: -687.748629116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6003 2.9921 0.0630 7.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3694 -81.8463 -90.1097 -6.6858 6.5654 -4.5559

JOB |

Energies

Energy Value Units
SCF Done: -687.748610912 Eh
Zero-point correction 0.254503 Eh
Thermal correction to Energy 0.270653 Eh
Thermal correction to Enthalpy 0.271597 Eh
Thermal correction to Gibbs Free Energy 0.210385 Eh
Sum of electronic and zero-point Energies -687.494108 Eh
Sum of electronic and thermal Energies -687.477958 Eh
Sum of electronic and thermal Enthalpies -687.477014 Eh
Sum of electronic and thermal Free Energies -687.538226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5530 3.0763 0.3520 7.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0079 -81.6946 -90.3573 -7.9959 5.4558 -4.2248

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