GENERAL INFO

Title: 000037870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25249
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: -723.508068236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4858 -2.0192 -0.4499 3.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3591 -100.4921 -88.6085 5.0789 -5.3957 9.0550

JOB |

Energies

Energy Value Units
SCF Done: -723.508035391 Eh
Zero-point correction 0.218081 Eh
Thermal correction to Energy 0.232304 Eh
Thermal correction to Enthalpy 0.233248 Eh
Thermal correction to Gibbs Free Energy 0.175227 Eh
Sum of electronic and zero-point Energies -723.289954 Eh
Sum of electronic and thermal Energies -723.275731 Eh
Sum of electronic and thermal Enthalpies -723.274787 Eh
Sum of electronic and thermal Free Energies -723.332808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3710 2.0506 -0.7982 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6051 -102.2996 -86.5430 6.0720 5.2095 -6.7641

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