GENERAL INFO

Title: 000072016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -688.772863339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8647 0.1152 3.3652 4.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3239 -93.0721 -91.9164 0.9184 4.3744 0.1050

JOB |

Energies

Energy Value Units
SCF Done: -688.772830592 Eh
Zero-point correction 0.264587 Eh
Thermal correction to Energy 0.279172 Eh
Thermal correction to Enthalpy 0.280116 Eh
Thermal correction to Gibbs Free Energy 0.222227 Eh
Sum of electronic and zero-point Energies -688.508244 Eh
Sum of electronic and thermal Energies -688.493659 Eh
Sum of electronic and thermal Enthalpies -688.492714 Eh
Sum of electronic and thermal Free Energies -688.550604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0360 0.6541 3.1448 4.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4254 -93.2582 -92.3594 0.5714 3.3129 -0.1672

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