GENERAL INFO

Title: 000019536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.893933719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2486 -3.4277 4.9265 7.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0633 -93.6552 -99.6064 2.3342 3.9389 5.5756

JOB |

Energies

Energy Value Units
SCF Done: -725.893923184 Eh
Zero-point correction 0.260801 Eh
Thermal correction to Energy 0.277481 Eh
Thermal correction to Enthalpy 0.278425 Eh
Thermal correction to Gibbs Free Energy 0.215013 Eh
Sum of electronic and zero-point Energies -725.633122 Eh
Sum of electronic and thermal Energies -725.616442 Eh
Sum of electronic and thermal Enthalpies -725.615498 Eh
Sum of electronic and thermal Free Energies -725.678910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2870 -3.6492 4.7219 7.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0161 -93.9586 -99.1595 2.6846 3.0858 5.9054

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