GENERAL INFO

Title: 000024782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16604
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: -687.828507045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9891 -3.7150 -1.0809 4.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4079 -88.7858 -94.0695 2.7474 -2.5770 -1.3229

JOB |

Energies

Energy Value Units
SCF Done: -687.828501571 Eh
Zero-point correction 0.255775 Eh
Thermal correction to Energy 0.271742 Eh
Thermal correction to Enthalpy 0.272686 Eh
Thermal correction to Gibbs Free Energy 0.210837 Eh
Sum of electronic and zero-point Energies -687.572726 Eh
Sum of electronic and thermal Energies -687.556760 Eh
Sum of electronic and thermal Enthalpies -687.555815 Eh
Sum of electronic and thermal Free Energies -687.617665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9649 -3.7515 1.0195 4.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2931 -89.2137 -93.9925 -3.3040 -1.6450 1.3579

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