GENERAL INFO

Title: 000296752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.669863308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0107 1.1713 1.7848 3.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6472 -101.0664 -112.4445 6.4385 1.4645 3.3782

JOB |

Energies

Energy Value Units
SCF Done: -785.669843279 Eh
Zero-point correction 0.270062 Eh
Thermal correction to Energy 0.286352 Eh
Thermal correction to Enthalpy 0.287296 Eh
Thermal correction to Gibbs Free Energy 0.224253 Eh
Sum of electronic and zero-point Energies -785.399781 Eh
Sum of electronic and thermal Energies -785.383492 Eh
Sum of electronic and thermal Enthalpies -785.382548 Eh
Sum of electronic and thermal Free Energies -785.445591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8935 -1.5016 1.7301 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9700 -101.1373 -113.3983 6.2657 -0.4959 -1.6618

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