GENERAL INFO

Title: 000153534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -609.501371823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9533 0.8529 -3.6071 3.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1252 -56.2107 -81.0032 -6.7057 14.6890 -1.9079

JOB |

Energies

Energy Value Units
SCF Done: -609.501355366 Eh
Zero-point correction 0.200520 Eh
Thermal correction to Energy 0.212275 Eh
Thermal correction to Enthalpy 0.213220 Eh
Thermal correction to Gibbs Free Energy 0.162652 Eh
Sum of electronic and zero-point Energies -609.300835 Eh
Sum of electronic and thermal Energies -609.289080 Eh
Sum of electronic and thermal Enthalpies -609.288136 Eh
Sum of electronic and thermal Free Energies -609.338704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2824 -1.8562 -3.1878 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1952 -55.6557 -82.3639 -8.6068 -11.8142 -1.6191

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