GENERAL INFO

Title: 000002206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/356
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: -610.271805020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9664 -5.6363 -1.2806 6.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6287 -86.5479 -83.6582 5.7818 0.0234 -2.5338

JOB |

Energies

Energy Value Units
SCF Done: -610.271808578 Eh
Zero-point correction 0.207480 Eh
Thermal correction to Energy 0.220120 Eh
Thermal correction to Enthalpy 0.221064 Eh
Thermal correction to Gibbs Free Energy 0.168600 Eh
Sum of electronic and zero-point Energies -610.064329 Eh
Sum of electronic and thermal Energies -610.051689 Eh
Sum of electronic and thermal Enthalpies -610.050745 Eh
Sum of electronic and thermal Free Energies -610.103208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2011 -5.5931 1.0711 6.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5288 -87.7462 -83.4437 -4.2368 -0.1460 2.3475

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