GENERAL INFO

Title: 000274758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169645
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: -710.789430953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3966 2.2069 0.8688 4.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5056 -88.9138 -101.6381 -6.6025 -0.6734 3.6292

JOB |

Energies

Energy Value Units
SCF Done: -710.789419055 Eh
Zero-point correction 0.282173 Eh
Thermal correction to Energy 0.297932 Eh
Thermal correction to Enthalpy 0.298876 Eh
Thermal correction to Gibbs Free Energy 0.237678 Eh
Sum of electronic and zero-point Energies -710.507246 Eh
Sum of electronic and thermal Energies -710.491487 Eh
Sum of electronic and thermal Enthalpies -710.490543 Eh
Sum of electronic and thermal Free Energies -710.551741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 -0.8987 -0.5346 4.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6292 -94.5752 -101.1232 6.7339 1.3887 3.3445

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