GENERAL INFO

Title: 000096879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -723.491223892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2554 -1.8462 -1.0686 2.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4974 -89.9831 -96.1775 -13.8396 -2.9921 -10.4321

JOB |

Energies

Energy Value Units
SCF Done: -723.491252343 Eh
Zero-point correction 0.218269 Eh
Thermal correction to Energy 0.232593 Eh
Thermal correction to Enthalpy 0.233537 Eh
Thermal correction to Gibbs Free Energy 0.174426 Eh
Sum of electronic and zero-point Energies -723.272983 Eh
Sum of electronic and thermal Energies -723.258659 Eh
Sum of electronic and thermal Enthalpies -723.257715 Eh
Sum of electronic and thermal Free Energies -723.316826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0136 -2.0474 0.9545 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8044 -94.9295 -95.0967 12.5774 -1.2831 10.5293

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