GENERAL INFO

Title: 000182898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1
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: -650.740198514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 1.2694 0.1659 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3632 -100.6561 -87.8831 -0.0056 -0.0434 0.6006

JOB |

Energies

Energy Value Units
SCF Done: -650.740202356 Eh
Zero-point correction 0.261728 Eh
Thermal correction to Energy 0.274359 Eh
Thermal correction to Enthalpy 0.275303 Eh
Thermal correction to Gibbs Free Energy 0.222896 Eh
Sum of electronic and zero-point Energies -650.478475 Eh
Sum of electronic and thermal Energies -650.465843 Eh
Sum of electronic and thermal Enthalpies -650.464899 Eh
Sum of electronic and thermal Free Energies -650.517306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0531 -1.2700 0.1938 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6059 -100.6664 -87.8676 0.0107 0.0233 -0.3270

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