GENERAL INFO

Title: 000109115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2
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: -685.429953107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0093 3.6468 -0.3018 3.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1785 -98.5156 -85.3966 4.8876 -2.3100 2.8396

JOB |

Energies

Energy Value Units
SCF Done: -685.429954413 Eh
Zero-point correction 0.212348 Eh
Thermal correction to Energy 0.226477 Eh
Thermal correction to Enthalpy 0.227421 Eh
Thermal correction to Gibbs Free Energy 0.169375 Eh
Sum of electronic and zero-point Energies -685.217607 Eh
Sum of electronic and thermal Energies -685.203478 Eh
Sum of electronic and thermal Enthalpies -685.202533 Eh
Sum of electronic and thermal Free Energies -685.260579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 3.6474 -0.0364 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0060 -98.8762 -84.9993 4.6830 -2.0496 1.6769

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