GENERAL INFO

Title: 000050420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32865
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: -687.808817136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 -0.3851 -3.0822 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2930 -84.9272 -89.9758 -2.5723 -3.0034 -7.8215

JOB |

Energies

Energy Value Units
SCF Done: -687.808800275 Eh
Zero-point correction 0.256535 Eh
Thermal correction to Energy 0.272385 Eh
Thermal correction to Enthalpy 0.273329 Eh
Thermal correction to Gibbs Free Energy 0.209528 Eh
Sum of electronic and zero-point Energies -687.552265 Eh
Sum of electronic and thermal Energies -687.536415 Eh
Sum of electronic and thermal Enthalpies -687.535471 Eh
Sum of electronic and thermal Free Energies -687.599272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3873 -0.8231 -2.9956 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0491 -80.1800 -94.9856 -1.3680 2.9713 3.7135

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