GENERAL INFO

Title: 000078330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53184
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: -610.277858580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8298 2.2700 -0.6329 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8735 -85.5557 -84.4938 1.0192 0.2222 2.2127

JOB |

Energies

Energy Value Units
SCF Done: -610.277866645 Eh
Zero-point correction 0.207962 Eh
Thermal correction to Energy 0.220138 Eh
Thermal correction to Enthalpy 0.221083 Eh
Thermal correction to Gibbs Free Energy 0.168474 Eh
Sum of electronic and zero-point Energies -610.069905 Eh
Sum of electronic and thermal Energies -610.057728 Eh
Sum of electronic and thermal Enthalpies -610.056784 Eh
Sum of electronic and thermal Free Energies -610.109393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8833 -2.2189 0.4654 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6471 -85.9086 -84.1054 -0.2050 -0.1088 1.9586

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