GENERAL INFO

Title: 000022407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.496287420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8385 3.5072 -0.4449 5.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4002 -84.8125 -80.9360 -10.4818 1.4910 1.7878

JOB |

Energies

Energy Value Units
SCF Done: -611.496269137 Eh
Zero-point correction 0.235433 Eh
Thermal correction to Energy 0.246319 Eh
Thermal correction to Enthalpy 0.247263 Eh
Thermal correction to Gibbs Free Energy 0.199183 Eh
Sum of electronic and zero-point Energies -611.260836 Eh
Sum of electronic and thermal Energies -611.249950 Eh
Sum of electronic and thermal Enthalpies -611.249006 Eh
Sum of electronic and thermal Free Energies -611.297086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8251 -3.5145 0.5258 5.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3584 -84.7300 -81.0141 10.7511 -1.7175 1.9095

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