GENERAL INFO

Title: 000033267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -610.271585199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4728 6.8211 -0.0105 8.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9654 -95.9834 -84.7124 7.5169 -0.0203 0.0362

JOB |

Energies

Energy Value Units
SCF Done: -610.271605061 Eh
Zero-point correction 0.207590 Eh
Thermal correction to Energy 0.220325 Eh
Thermal correction to Enthalpy 0.221269 Eh
Thermal correction to Gibbs Free Energy 0.167168 Eh
Sum of electronic and zero-point Energies -610.064015 Eh
Sum of electronic and thermal Energies -610.051280 Eh
Sum of electronic and thermal Enthalpies -610.050336 Eh
Sum of electronic and thermal Free Energies -610.104437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3213 -6.9399 0.0130 8.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7604 -97.2716 -84.7123 8.5767 0.0225 0.0048

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