GENERAL INFO

Title: 000208598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121949
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: -650.708537446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 -0.1529 -1.9147 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5049 -87.7723 -93.2706 3.3431 -4.6876 -1.4059

JOB |

Energies

Energy Value Units
SCF Done: -650.708503672 Eh
Zero-point correction 0.261920 Eh
Thermal correction to Energy 0.274329 Eh
Thermal correction to Enthalpy 0.275273 Eh
Thermal correction to Gibbs Free Energy 0.223214 Eh
Sum of electronic and zero-point Energies -650.446584 Eh
Sum of electronic and thermal Energies -650.434175 Eh
Sum of electronic and thermal Enthalpies -650.433230 Eh
Sum of electronic and thermal Free Energies -650.485290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4449 0.7928 1.7584 1.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2317 -87.9231 -92.8623 -4.9640 -1.9717 -1.5480

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