GENERAL INFO

Title: 000095169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61218
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: -723.409258451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 5.3946 0.0020 5.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8248 -91.0714 -99.7446 -0.0011 -16.0406 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -723.409291355 Eh
Zero-point correction 0.216260 Eh
Thermal correction to Energy 0.230828 Eh
Thermal correction to Enthalpy 0.231772 Eh
Thermal correction to Gibbs Free Energy 0.173231 Eh
Sum of electronic and zero-point Energies -723.193031 Eh
Sum of electronic and thermal Energies -723.178463 Eh
Sum of electronic and thermal Enthalpies -723.177519 Eh
Sum of electronic and thermal Free Energies -723.236060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -5.3945 -0.0033 5.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5715 -91.1919 -95.9950 0.0036 17.8298 -0.0149

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