GENERAL INFO

Title: 000247405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150017
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: -709.630459197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2617 2.3918 -2.4935 4.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8307 -102.7035 -101.0337 8.7612 -1.5109 8.0866

JOB |

Energies

Energy Value Units
SCF Done: -709.630449700 Eh
Zero-point correction 0.258140 Eh
Thermal correction to Energy 0.273539 Eh
Thermal correction to Enthalpy 0.274483 Eh
Thermal correction to Gibbs Free Energy 0.215481 Eh
Sum of electronic and zero-point Energies -709.372310 Eh
Sum of electronic and thermal Energies -709.356911 Eh
Sum of electronic and thermal Enthalpies -709.355967 Eh
Sum of electronic and thermal Free Energies -709.414969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3486 -3.3354 0.6444 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3743 -108.9477 -94.7626 -8.4036 -2.9567 1.9723

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