GENERAL INFO

Title: 000278472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.621143807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4463 1.2055 0.2691 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1963 -95.3756 -97.5535 2.0187 -0.0616 3.7364

JOB |

Energies

Energy Value Units
SCF Done: -709.621107987 Eh
Zero-point correction 0.259405 Eh
Thermal correction to Energy 0.274564 Eh
Thermal correction to Enthalpy 0.275508 Eh
Thermal correction to Gibbs Free Energy 0.216987 Eh
Sum of electronic and zero-point Energies -709.361703 Eh
Sum of electronic and thermal Energies -709.346544 Eh
Sum of electronic and thermal Enthalpies -709.345600 Eh
Sum of electronic and thermal Free Energies -709.404121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4262 0.9332 -0.8445 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1408 -93.4558 -99.6471 0.9467 -1.8658 -2.2797

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