GENERAL INFO

Title: 000253834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158023
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: -860.880533916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 6.1977 -0.0002 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9798 -135.3240 -113.1541 -1.0914 -0.0022 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -860.880534044 Eh
Zero-point correction 0.275688 Eh
Thermal correction to Energy 0.291969 Eh
Thermal correction to Enthalpy 0.292914 Eh
Thermal correction to Gibbs Free Energy 0.231998 Eh
Sum of electronic and zero-point Energies -860.604846 Eh
Sum of electronic and thermal Energies -860.588565 Eh
Sum of electronic and thermal Enthalpies -860.587620 Eh
Sum of electronic and thermal Free Energies -860.648536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 -6.1976 -0.0002 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9252 -135.7660 -113.1541 -1.6502 0.0022 0.0007

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