GENERAL INFO

Title: 000133429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68361
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: -687.818610791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8736 1.3243 -1.4500 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0962 -77.4588 -93.8443 -0.4265 4.7468 -6.3411

JOB |

Energies

Energy Value Units
SCF Done: -687.818642886 Eh
Zero-point correction 0.256761 Eh
Thermal correction to Energy 0.272488 Eh
Thermal correction to Enthalpy 0.273432 Eh
Thermal correction to Gibbs Free Energy 0.210368 Eh
Sum of electronic and zero-point Energies -687.561882 Eh
Sum of electronic and thermal Energies -687.546155 Eh
Sum of electronic and thermal Enthalpies -687.545211 Eh
Sum of electronic and thermal Free Energies -687.608275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8864 -1.7259 0.9109 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4547 -75.3968 -95.7275 2.0578 -4.6525 0.8342

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