GENERAL INFO

Title: 000259215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192577
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: -860.861679239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4131 -4.1241 0.6173 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8201 -99.6718 -114.8996 2.4978 -0.3792 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -860.861689917 Eh
Zero-point correction 0.275972 Eh
Thermal correction to Energy 0.292240 Eh
Thermal correction to Enthalpy 0.293184 Eh
Thermal correction to Gibbs Free Energy 0.230412 Eh
Sum of electronic and zero-point Energies -860.585718 Eh
Sum of electronic and thermal Energies -860.569450 Eh
Sum of electronic and thermal Enthalpies -860.568506 Eh
Sum of electronic and thermal Free Energies -860.631278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7274 3.8081 -0.0753 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2259 -98.7417 -115.5398 -4.7350 -0.8534 0.1693

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