GENERAL INFO

Title: 000059816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37511
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: -687.823550598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7596 -1.9931 -0.2485 3.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1675 -81.9712 -93.9920 -18.3583 -1.8240 1.0192

JOB |

Energies

Energy Value Units
SCF Done: -687.823543404 Eh
Zero-point correction 0.255494 Eh
Thermal correction to Energy 0.271661 Eh
Thermal correction to Enthalpy 0.272605 Eh
Thermal correction to Gibbs Free Energy 0.210025 Eh
Sum of electronic and zero-point Energies -687.568050 Eh
Sum of electronic and thermal Energies -687.551883 Eh
Sum of electronic and thermal Enthalpies -687.550939 Eh
Sum of electronic and thermal Free Energies -687.613518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 -1.7563 0.0291 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2716 -84.8203 -94.0783 16.4619 -0.0758 0.0740

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