GENERAL INFO

Title: 000110777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88857
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: -650.748548052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5920 3.6392 -0.5818 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1300 -86.4358 -94.6087 -2.4355 2.5339 1.0625

JOB |

Energies

Energy Value Units
SCF Done: -650.748536982 Eh
Zero-point correction 0.259605 Eh
Thermal correction to Energy 0.273694 Eh
Thermal correction to Enthalpy 0.274638 Eh
Thermal correction to Gibbs Free Energy 0.218667 Eh
Sum of electronic and zero-point Energies -650.488932 Eh
Sum of electronic and thermal Energies -650.474843 Eh
Sum of electronic and thermal Enthalpies -650.473899 Eh
Sum of electronic and thermal Free Energies -650.529870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5448 3.6743 0.3678 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5205 -87.0713 -94.2374 2.0883 2.8579 -1.2775

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