GENERAL INFO

Title: 000076291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48936
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: -725.728277432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2244 -1.1731 0.9665 10.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8018 -83.7321 -94.0726 -11.2788 -12.4979 -0.8537

JOB |

Energies

Energy Value Units
SCF Done: -725.728275689 Eh
Zero-point correction 0.256849 Eh
Thermal correction to Energy 0.274535 Eh
Thermal correction to Enthalpy 0.275479 Eh
Thermal correction to Gibbs Free Energy 0.211021 Eh
Sum of electronic and zero-point Energies -725.471427 Eh
Sum of electronic and thermal Energies -725.453741 Eh
Sum of electronic and thermal Enthalpies -725.452797 Eh
Sum of electronic and thermal Free Energies -725.517254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2427 1.3204 -0.4304 10.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2801 -83.8856 -95.3111 10.9046 14.8637 -0.7927

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