GENERAL INFO

Title: 000224108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131232
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: -747.699751092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2132 3.8142 -0.0142 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6658 -104.9425 -110.9974 0.5752 0.0764 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -747.699749645 Eh
Zero-point correction 0.266083 Eh
Thermal correction to Energy 0.281837 Eh
Thermal correction to Enthalpy 0.282781 Eh
Thermal correction to Gibbs Free Energy 0.222323 Eh
Sum of electronic and zero-point Energies -747.433667 Eh
Sum of electronic and thermal Energies -747.417913 Eh
Sum of electronic and thermal Enthalpies -747.416968 Eh
Sum of electronic and thermal Free Energies -747.477427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 -3.8538 0.0036 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0867 -104.7578 -110.9977 -0.9659 -0.0087 -0.0048

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