GENERAL INFO

Title: 000217365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133783
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: -860.885984717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1614 -1.8734 -2.0076 7.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8852 -117.1506 -113.0302 -17.0465 -2.8000 -2.4999

JOB |

Energies

Energy Value Units
SCF Done: -860.885950251 Eh
Zero-point correction 0.275914 Eh
Thermal correction to Energy 0.292902 Eh
Thermal correction to Enthalpy 0.293846 Eh
Thermal correction to Gibbs Free Energy 0.227958 Eh
Sum of electronic and zero-point Energies -860.610036 Eh
Sum of electronic and thermal Energies -860.593049 Eh
Sum of electronic and thermal Enthalpies -860.592104 Eh
Sum of electronic and thermal Free Energies -860.657992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0809 -4.5951 -0.8567 7.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3602 -129.1365 -112.5122 -15.4701 2.4233 1.0968

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