GENERAL INFO

Title: 000209719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -610.624379338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7177 3.8330 -0.4125 10.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5136 -70.5286 -82.1982 -6.8397 -2.0520 0.4523

JOB |

Energies

Energy Value Units
SCF Done: -610.624377831 Eh
Zero-point correction 0.219953 Eh
Thermal correction to Energy 0.233207 Eh
Thermal correction to Enthalpy 0.234151 Eh
Thermal correction to Gibbs Free Energy 0.177966 Eh
Sum of electronic and zero-point Energies -610.404425 Eh
Sum of electronic and thermal Energies -610.391171 Eh
Sum of electronic and thermal Enthalpies -610.390227 Eh
Sum of electronic and thermal Free Energies -610.446411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8272 -3.9035 -0.2513 10.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8437 -71.0999 -81.7619 5.8688 2.8165 2.2616

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