GENERAL INFO

Title: 000057558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35856
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: -725.829335322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8713 -3.4569 0.6977 3.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3234 -93.2933 -97.8633 -11.5370 4.9623 1.1003

JOB |

Energies

Energy Value Units
SCF Done: -725.829378535 Eh
Zero-point correction 0.261583 Eh
Thermal correction to Energy 0.277495 Eh
Thermal correction to Enthalpy 0.278439 Eh
Thermal correction to Gibbs Free Energy 0.216348 Eh
Sum of electronic and zero-point Energies -725.567795 Eh
Sum of electronic and thermal Energies -725.551884 Eh
Sum of electronic and thermal Enthalpies -725.550940 Eh
Sum of electronic and thermal Free Energies -725.613031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 -3.5185 -0.1268 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0317 -94.2332 -97.1597 -12.4020 2.1042 1.7976

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