GENERAL INFO

Title: 000224123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131214
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: -709.621407320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5252 1.3127 -0.5693 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2071 -98.5958 -102.3255 -1.8029 0.8391 -1.8932

JOB |

Energies

Energy Value Units
SCF Done: -709.621387030 Eh
Zero-point correction 0.259843 Eh
Thermal correction to Energy 0.274886 Eh
Thermal correction to Enthalpy 0.275831 Eh
Thermal correction to Gibbs Free Energy 0.217863 Eh
Sum of electronic and zero-point Energies -709.361544 Eh
Sum of electronic and thermal Energies -709.346501 Eh
Sum of electronic and thermal Enthalpies -709.345556 Eh
Sum of electronic and thermal Free Energies -709.403524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5419 -1.3219 0.4284 3.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4597 -97.9934 -102.6506 2.1125 -0.6348 -1.5484

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