GENERAL INFO

Title: 000124541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90739
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: -725.934185832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0547 -2.2996 1.4477 3.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8361 -102.6272 -85.2877 1.1866 -7.9562 -8.8260

JOB |

Energies

Energy Value Units
SCF Done: -725.934163031 Eh
Zero-point correction 0.262957 Eh
Thermal correction to Energy 0.279002 Eh
Thermal correction to Enthalpy 0.279947 Eh
Thermal correction to Gibbs Free Energy 0.216996 Eh
Sum of electronic and zero-point Energies -725.671206 Eh
Sum of electronic and thermal Energies -725.655161 Eh
Sum of electronic and thermal Enthalpies -725.654216 Eh
Sum of electronic and thermal Free Energies -725.717167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 2.5886 0.5708 3.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1380 -96.0637 -92.6354 3.8408 6.6677 11.9224

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