GENERAL INFO

Title: 000285528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.841151506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6630 0.9707 -0.0012 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7404 -103.0393 -123.0085 14.2951 0.0055 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -860.841151658 Eh
Zero-point correction 0.272767 Eh
Thermal correction to Energy 0.290744 Eh
Thermal correction to Enthalpy 0.291688 Eh
Thermal correction to Gibbs Free Energy 0.223957 Eh
Sum of electronic and zero-point Energies -860.568385 Eh
Sum of electronic and thermal Energies -860.550407 Eh
Sum of electronic and thermal Enthalpies -860.549463 Eh
Sum of electronic and thermal Free Energies -860.617195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6632 0.9695 -0.0012 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2717 -103.1892 -123.0085 13.8298 0.0084 -0.0042

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