GENERAL INFO

Title: 000291095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.670006847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5644 0.8952 -0.8148 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9829 -103.8555 -102.6554 -2.2843 0.1079 0.2807

JOB |

Energies

Energy Value Units
SCF Done: -747.669984890 Eh
Zero-point correction 0.266017 Eh
Thermal correction to Energy 0.281114 Eh
Thermal correction to Enthalpy 0.282058 Eh
Thermal correction to Gibbs Free Energy 0.219520 Eh
Sum of electronic and zero-point Energies -747.403968 Eh
Sum of electronic and thermal Energies -747.388871 Eh
Sum of electronic and thermal Enthalpies -747.387927 Eh
Sum of electronic and thermal Free Energies -747.450465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 1.1339 -0.3421 1.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8097 -103.9946 -102.7101 -1.5707 -0.3746 -0.4861

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