GENERAL INFO

Title: 000209725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122755
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: -610.629032979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4691 3.5807 0.4710 8.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9341 -68.7057 -81.5526 -11.5009 1.5165 -0.1297

JOB |

Energies

Energy Value Units
SCF Done: -610.629032951 Eh
Zero-point correction 0.219688 Eh
Thermal correction to Energy 0.232022 Eh
Thermal correction to Enthalpy 0.232967 Eh
Thermal correction to Gibbs Free Energy 0.179967 Eh
Sum of electronic and zero-point Energies -610.409345 Eh
Sum of electronic and thermal Energies -610.397011 Eh
Sum of electronic and thermal Enthalpies -610.396066 Eh
Sum of electronic and thermal Free Energies -610.449066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1398 -3.5729 -0.6011 8.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6600 -69.0103 -81.5065 11.3639 -2.1135 -0.1712

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