GENERAL INFO

Title: 000071726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46251
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: -723.560039596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2289 0.0492 -0.8978 3.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5369 -110.3987 -85.0235 6.7761 -0.8565 2.4435

JOB |

Energies

Energy Value Units
SCF Done: -723.560036712 Eh
Zero-point correction 0.221531 Eh
Thermal correction to Energy 0.234330 Eh
Thermal correction to Enthalpy 0.235274 Eh
Thermal correction to Gibbs Free Energy 0.182026 Eh
Sum of electronic and zero-point Energies -723.338506 Eh
Sum of electronic and thermal Energies -723.325707 Eh
Sum of electronic and thermal Enthalpies -723.324763 Eh
Sum of electronic and thermal Free Energies -723.378011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2307 -0.0479 0.8910 3.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0546 -110.3221 -85.2406 -6.5744 1.0307 3.2933

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