GENERAL INFO

Title: 000178052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1
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: -612.655169939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7439 -2.6564 -0.9358 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6024 -77.3354 -86.0536 5.0798 -2.1658 0.8575

JOB |

Energies

Energy Value Units
SCF Done: -612.655147372 Eh
Zero-point correction 0.252886 Eh
Thermal correction to Energy 0.266687 Eh
Thermal correction to Enthalpy 0.267631 Eh
Thermal correction to Gibbs Free Energy 0.210539 Eh
Sum of electronic and zero-point Energies -612.402261 Eh
Sum of electronic and thermal Energies -612.388460 Eh
Sum of electronic and thermal Enthalpies -612.387516 Eh
Sum of electronic and thermal Free Energies -612.444608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7744 -2.7352 -0.5320 3.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0749 -77.0393 -86.3245 4.9037 -2.7910 -0.1713

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