GENERAL INFO

Title: 000243126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.831587788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1360 3.7865 -1.6106 5.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9586 -89.3048 -105.5712 -0.2003 -10.6361 2.1212

JOB |

Energies

Energy Value Units
SCF Done: -710.831603443 Eh
Zero-point correction 0.281912 Eh
Thermal correction to Energy 0.297596 Eh
Thermal correction to Enthalpy 0.298540 Eh
Thermal correction to Gibbs Free Energy 0.238526 Eh
Sum of electronic and zero-point Energies -710.549691 Eh
Sum of electronic and thermal Energies -710.534007 Eh
Sum of electronic and thermal Enthalpies -710.533063 Eh
Sum of electronic and thermal Free Energies -710.593078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3047 -3.6005 1.5950 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3715 -89.9251 -105.7179 0.9156 10.7322 1.9419

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